Molecule SMILES: CC1C(O)C1(N)C#N
Rotational constants A, B, C (GHz): 3.13376, 1.53362, 1.42586
Dipole moment mu (Debye): 4.3914
Isotropic polarizability alpha (Bohr^3): 66.27
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 951.0857
Zero-point vibrational energy (Hartree): 0.129644
Internal energy at 0 K (Hartree): -379.909128
Internal energy at 298.15 K (Hartree): -379.900405
Enthalpy at 298.15 K (Hartree): -379.899461
Free energy at 298.15 K (Hartree): -379.941929
Heat capacity at 298.15 K (cal/mol K): 31.797
Atomization energy at 0 K (kcal/mol): -1531.6132995471
Atomization energy at 298.15 K (kcal/mol): -1540.359519989
Atomization enthalpy at 298.15 K (kcal/mol): -1549.250067501
Atomization free energy at 298.15 K (kcal/mol): -1424.823190418