Molecule SMILES: COC1CC=CC1O
Rotational constants A, B, C (GHz): 3.28042, 1.88575, 1.33395
Dipole moment mu (Debye): 1.4122
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 945.3933
Zero-point vibrational energy (Hartree): 0.154025
Internal energy at 0 K (Hartree): -384.935798
Internal energy at 298.15 K (Hartree): -384.927794
Enthalpy at 298.15 K (Hartree): -384.92685
Free energy at 298.15 K (Hartree): -384.968507
Heat capacity at 298.15 K (cal/mol K): 29.844
Atomization energy at 0 K (kcal/mol): -1708.881454502
Atomization energy at 298.15 K (kcal/mol): -1719.856586912
Atomization enthalpy at 298.15 K (kcal/mol): -1729.933126434
Atomization free energy at 298.15 K (kcal/mol): -1589.022842939