Molecule SMILES: CCC12OC3C1C=CC23
Rotational constants A, B, C (GHz): 3.03094, 1.51669, 1.32891
Dipole moment mu (Debye): 1.6219
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1045.8158
Zero-point vibrational energy (Hartree): 0.159086
Internal energy at 0 K (Hartree): -385.823128
Internal energy at 298.15 K (Hartree): -385.815458
Enthalpy at 298.15 K (Hartree): -385.814514
Free energy at 298.15 K (Hartree): -385.855216
Heat capacity at 298.15 K (cal/mol K): 30.694
Atomization energy at 0 K (kcal/mol): -1871.007817287
Atomization energy at 298.15 K (kcal/mol): -1883.082345465
Atomization enthalpy at 298.15 K (kcal/mol): -1893.751253483
Atomization free energy at 298.15 K (kcal/mol): -1741.888427902