Molecule SMILES: CC12CC3OC1(CO)C23
Rotational constants A, B, C (GHz): 2.70238, 1.55556, 1.15549
Dipole moment mu (Debye): 2.2888
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1100.9077
Zero-point vibrational energy (Hartree): 0.158414
Internal energy at 0 K (Hartree): -422.959235
Internal energy at 298.15 K (Hartree): -422.950851
Enthalpy at 298.15 K (Hartree): -422.949907
Free energy at 298.15 K (Hartree): -422.992058
Heat capacity at 298.15 K (cal/mol K): 32.416
Atomization energy at 0 K (kcal/mol): -1819.740331987
Atomization energy at 298.15 K (kcal/mol): -1831.36619123
Atomization enthalpy at 298.15 K (kcal/mol): -1842.035099248
Atomization free energy at 298.15 K (kcal/mol): -1690.826138045