Molecule SMILES: COC1COCC=C1
Rotational constants A, B, C (GHz): 4.61426, 1.4141, 1.15342
Dipole moment mu (Debye): 1.4421
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1052.3156
Zero-point vibrational energy (Hartree): 0.154174
Internal energy at 0 K (Hartree): -384.926646
Internal energy at 298.15 K (Hartree): -384.91878
Enthalpy at 298.15 K (Hartree): -384.917836
Free energy at 298.15 K (Hartree): -384.959064
Heat capacity at 298.15 K (cal/mol K): 28.936
Atomization energy at 0 K (kcal/mol): -1703.138492134
Atomization energy at 298.15 K (kcal/mol): -1714.200220786
Atomization enthalpy at 298.15 K (kcal/mol): -1724.276760308
Atomization free energy at 298.15 K (kcal/mol): -1583.0972754521