Molecule SMILES: O=C1C=C(C#N)C2CC12
Rotational constants A, B, C (GHz): 3.52315, 1.25815, 0.98571
Dipole moment mu (Debye): 2.7265
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0984
HOMO-LUMO gap (Hartree): 0.1659
Electronic spatial extent r2 (Bohr^2): 1122.3804
Zero-point vibrational energy (Hartree): 0.102246
Internal energy at 0 K (Hartree): -399.581928
Internal energy at 298.15 K (Hartree): -399.574806
Enthalpy at 298.15 K (Hartree): -399.573862
Free energy at 298.15 K (Hartree): -399.613717
Heat capacity at 298.15 K (cal/mol K): 26.994
Atomization energy at 0 K (kcal/mol): -1571.7337149711
Atomization energy at 298.15 K (kcal/mol): -1579.7087268521
Atomization enthalpy at 298.15 K (kcal/mol): -1587.412654845
Atomization free energy at 298.15 K (kcal/mol): -1475.545997906