Molecule SMILES: O=C(C#N)C12CCC1O2
Rotational constants A, B, C (GHz): 3.02372, 1.37377, 1.03433
Dipole moment mu (Debye): 4.0133
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2884
LUMO energy (Hartree): -0.0981
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1098.0318
Zero-point vibrational energy (Hartree): 0.09956
Internal energy at 0 K (Hartree): -436.658618
Internal energy at 298.15 K (Hartree): -436.650716
Enthalpy at 298.15 K (Hartree): -436.649772
Free energy at 298.15 K (Hartree): -436.691855
Heat capacity at 298.15 K (cal/mol K): 28.352
Atomization energy at 0 K (kcal/mol): -1483.181527418
Atomization energy at 298.15 K (kcal/mol): -1490.66645477
Atomization enthalpy at 298.15 K (kcal/mol): -1498.370382763
Atomization free energy at 298.15 K (kcal/mol): -1387.646419713