Molecule SMILES: CC1OC1C1C(C)C1C
Rotational constants A, B, C (GHz): 2.63523, 1.04264, 0.89166
Dipole moment mu (Debye): 1.8976
Isotropic polarizability alpha (Bohr^3): 86.98
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1450.7558
Zero-point vibrational energy (Hartree): 0.203744
Internal energy at 0 K (Hartree): -388.265005
Internal energy at 298.15 K (Hartree): -388.254582
Enthalpy at 298.15 K (Hartree): -388.253637
Free energy at 298.15 K (Hartree): -388.30119
Heat capacity at 298.15 K (cal/mol K): 38.11
Atomization energy at 0 K (kcal/mol): -2147.604371852
Atomization energy at 298.15 K (kcal/mol): -2161.5055787291
Atomization enthalpy at 298.15 K (kcal/mol): -2174.545843258
Atomization free energy at 298.15 K (kcal/mol): -1994.313963296