Molecule SMILES: ON=C1C=CC2CC1C2
Rotational constants A, B, C (GHz): 3.58191, 1.32161, 1.13317
Dipole moment mu (Debye): 1.1623
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.1889
Electronic spatial extent r2 (Bohr^2): 1101.5439
Zero-point vibrational energy (Hartree): 0.150218
Internal energy at 0 K (Hartree): -401.90884
Internal energy at 298.15 K (Hartree): -401.901641
Enthalpy at 298.15 K (Hartree): -401.900697
Free energy at 298.15 K (Hartree): -401.940195
Heat capacity at 298.15 K (cal/mol K): 29.551
Atomization energy at 0 K (kcal/mol): -1776.188697351
Atomization energy at 298.15 K (kcal/mol): -1787.669602015
Atomization enthalpy at 298.15 K (kcal/mol): -1797.745514028
Atomization free energy at 298.15 K (kcal/mol): -1652.9867178361