Molecule SMILES: CC1(C=O)C2C=CCN12
Rotational constants A, B, C (GHz): 3.84736, 1.18907, 1.16649
Dipole moment mu (Debye): 3.4435
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1113.2161
Zero-point vibrational energy (Hartree): 0.147087
Internal energy at 0 K (Hartree): -401.940556
Internal energy at 298.15 K (Hartree): -401.932442
Enthalpy at 298.15 K (Hartree): -401.931498
Free energy at 298.15 K (Hartree): -401.973059
Heat capacity at 298.15 K (cal/mol K): 31.092
Atomization energy at 0 K (kcal/mol): -1796.0907727951
Atomization energy at 298.15 K (kcal/mol): -1806.997506724
Atomization enthalpy at 298.15 K (kcal/mol): -1817.073418737
Atomization free energy at 298.15 K (kcal/mol): -1673.609173612