Molecule SMILES: CC1(C)CC1O
Rotational constants A, B, C (GHz): 5.09266, 2.97394, 2.52892
Dipole moment mu (Debye): 1.2792
Isotropic polarizability alpha (Bohr^3): 56.93
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3327
Electronic spatial extent r2 (Bohr^2): 599.392
Zero-point vibrational energy (Hartree): 0.141365
Internal energy at 0 K (Hartree): -271.621961
Internal energy at 298.15 K (Hartree): -271.61481
Enthalpy at 298.15 K (Hartree): -271.613865
Free energy at 298.15 K (Hartree): -271.652008
Heat capacity at 298.15 K (cal/mol K): 26.639
Atomization energy at 0 K (kcal/mol): -1456.317867128
Atomization energy at 298.15 K (kcal/mol): -1466.050531718
Atomization enthalpy at 298.15 K (kcal/mol): -1474.941706739
Atomization free energy at 298.15 K (kcal/mol): -1353.2990870891