Molecule SMILES: COC12CC3C1CC23O
Rotational constants A, B, C (GHz): 2.6633, 1.45485, 1.41244
Dipole moment mu (Debye): 1.6597
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 1052.0702
Zero-point vibrational energy (Hartree): 0.158123
Internal energy at 0 K (Hartree): -422.943095
Internal energy at 298.15 K (Hartree): -422.93469
Enthalpy at 298.15 K (Hartree): -422.933746
Free energy at 298.15 K (Hartree): -422.975949
Heat capacity at 298.15 K (cal/mol K): 32.394
Atomization energy at 0 K (kcal/mol): -1809.6123367271
Atomization energy at 298.15 K (kcal/mol): -1821.225018281
Atomization enthalpy at 298.15 K (kcal/mol): -1831.893926299
Atomization free energy at 298.15 K (kcal/mol): -1680.7175955641