Molecule SMILES: CCC1(CC)CC1O
Rotational constants A, B, C (GHz): 2.52084, 1.66908, 1.20541
Dipole moment mu (Debye): 1.2794
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 1113.182
Zero-point vibrational energy (Hartree): 0.198468
Internal energy at 0 K (Hartree): -350.196618
Internal energy at 298.15 K (Hartree): -350.186825
Enthalpy at 298.15 K (Hartree): -350.185881
Free energy at 298.15 K (Hartree): -350.230935
Heat capacity at 298.15 K (cal/mol K): 36.37
Atomization energy at 0 K (kcal/mol): -2008.5389648171
Atomization energy at 298.15 K (kcal/mol): -2021.9463221111
Atomization enthalpy at 298.15 K (kcal/mol): -2034.394845653
Atomization free energy at 298.15 K (kcal/mol): -1863.203487854