Molecule SMILES: CCC12OCC1C2(C)C
Rotational constants A, B, C (GHz): 2.00282, 1.58481, 1.21206
Dipole moment mu (Debye): 1.4847
Isotropic polarizability alpha (Bohr^3): 86
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1203.8185
Zero-point vibrational energy (Hartree): 0.20413
Internal energy at 0 K (Hartree): -388.262963
Internal energy at 298.15 K (Hartree): -388.253108
Enthalpy at 298.15 K (Hartree): -388.252164
Free energy at 298.15 K (Hartree): -388.297114
Heat capacity at 298.15 K (cal/mol K): 37.648
Atomization energy at 0 K (kcal/mol): -2146.3229984741
Atomization energy at 298.15 K (kcal/mol): -2160.580630463
Atomization enthalpy at 298.15 K (kcal/mol): -2173.621522501
Atomization free energy at 298.15 K (kcal/mol): -1991.756236612