Molecule SMILES: ON=C1CCC=CC1O
Rotational constants A, B, C (GHz): 2.75505, 1.43845, 1.01277
Dipole moment mu (Debye): 1.4136
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1160.2404
Zero-point vibrational energy (Hartree): 0.148119
Internal energy at 0 K (Hartree): -439.053889
Internal energy at 298.15 K (Hartree): -439.045569
Enthalpy at 298.15 K (Hartree): -439.044624
Free energy at 298.15 K (Hartree): -439.0869
Heat capacity at 298.15 K (cal/mol K): 32.364
Atomization energy at 0 K (kcal/mol): -1730.5323975291
Atomization energy at 298.15 K (kcal/mol): -1741.309237095
Atomization enthalpy at 298.15 K (kcal/mol): -1751.384521599
Atomization free energy at 298.15 K (kcal/mol): -1608.1135492461