Molecule SMILES: CN1C(CC1C#N)C=O
Rotational constants A, B, C (GHz): 3.28678, 1.1268, 0.97534
Dipole moment mu (Debye): 3.8055
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 1213.6702
Zero-point vibrational energy (Hartree): 0.134522
Internal energy at 0 K (Hartree): -417.997762
Internal energy at 298.15 K (Hartree): -417.988663
Enthalpy at 298.15 K (Hartree): -417.987719
Free energy at 298.15 K (Hartree): -418.032194
Heat capacity at 298.15 K (cal/mol K): 31.907
Atomization energy at 0 K (kcal/mol): -1683.3838813051
Atomization energy at 298.15 K (kcal/mol): -1692.783338616
Atomization enthalpy at 298.15 K (kcal/mol): -1702.266254624
Atomization free energy at 298.15 K (kcal/mol): -1568.49012095