Molecule SMILES: CC1(C)CC1C1(O)CC1
Rotational constants A, B, C (GHz): 2.76401, 1.11956, 1.07109
Dipole moment mu (Debye): 1.237
Isotropic polarizability alpha (Bohr^3): 86.48
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1309.6925
Zero-point vibrational energy (Hartree): 0.203632
Internal energy at 0 K (Hartree): -388.268788
Internal energy at 298.15 K (Hartree): -388.258828
Enthalpy at 298.15 K (Hartree): -388.257884
Free energy at 298.15 K (Hartree): -388.303103
Heat capacity at 298.15 K (cal/mol K): 38.948
Atomization energy at 0 K (kcal/mol): -2149.978238399
Atomization energy at 298.15 K (kcal/mol): -2164.1699819431
Atomization enthalpy at 298.15 K (kcal/mol): -2177.210873981
Atomization free energy at 298.15 K (kcal/mol): -1995.5143880131