Molecule SMILES: O=CC1=CN2CC2C1
Rotational constants A, B, C (GHz): 5.78537, 1.44127, 1.26651
Dipole moment mu (Debye): 2.7743
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 934.1898
Zero-point vibrational energy (Hartree): 0.120066
Internal energy at 0 K (Hartree): -362.656943
Internal energy at 298.15 K (Hartree): -362.650321
Enthalpy at 298.15 K (Hartree): -362.649377
Free energy at 298.15 K (Hartree): -362.687829
Heat capacity at 298.15 K (cal/mol K): 25.03
Atomization energy at 0 K (kcal/mol): -1522.3117336401
Atomization energy at 298.15 K (kcal/mol): -1531.4884252561
Atomization enthalpy at 298.15 K (kcal/mol): -1539.785976763
Atomization free energy at 298.15 K (kcal/mol): -1421.313532581