Molecule SMILES: OC12CC3(O)C4C(C14)C23
Rotational constants A, B, C (GHz): 3.09089, 1.7924, 1.43597
Dipole moment mu (Debye): 1.9029
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 917.4922
Zero-point vibrational energy (Hartree): 0.135648
Internal energy at 0 K (Hartree): -421.744426
Internal energy at 298.15 K (Hartree): -421.737345
Enthalpy at 298.15 K (Hartree): -421.736401
Free energy at 298.15 K (Hartree): -421.775217
Heat capacity at 298.15 K (cal/mol K): 29.904
Atomization energy at 0 K (kcal/mol): -1685.28837112
Atomization energy at 298.15 K (kcal/mol): -1695.954769102
Atomization enthalpy at 298.15 K (kcal/mol): -1705.43768511
Atomization free energy at 298.15 K (kcal/mol): -1568.4700406621