Molecule SMILES: CCC1CCC(C)C1O
Rotational constants A, B, C (GHz): 3.14581, 1.02698, 0.88101
Dipole moment mu (Debye): 1.3656
Isotropic polarizability alpha (Bohr^3): 88.64
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1467.0001
Zero-point vibrational energy (Hartree): 0.229093
Internal energy at 0 K (Hartree): -389.51664
Internal energy at 298.15 K (Hartree): -389.50626
Enthalpy at 298.15 K (Hartree): -389.505316
Free energy at 298.15 K (Hartree): -389.55196
Heat capacity at 298.15 K (cal/mol K): 39.084
Atomization energy at 0 K (kcal/mol): -2305.1649791531
Atomization energy at 298.15 K (kcal/mol): -2320.8702744051
Atomization enthalpy at 298.15 K (kcal/mol): -2335.097158453
Atomization free energy at 298.15 K (kcal/mol): -2137.9608135401