Molecule SMILES: CCC1CCC1(C)O
Rotational constants A, B, C (GHz): 3.01471, 1.42292, 1.25776
Dipole moment mu (Debye): 1.2682
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 1119.8219
Zero-point vibrational energy (Hartree): 0.198832
Internal energy at 0 K (Hartree): -350.206833
Internal energy at 298.15 K (Hartree): -350.197495
Enthalpy at 298.15 K (Hartree): -350.196551
Free energy at 298.15 K (Hartree): -350.240206
Heat capacity at 298.15 K (cal/mol K): 35.574
Atomization energy at 0 K (kcal/mol): -2014.9489692521
Atomization energy at 298.15 K (kcal/mol): -2028.6418431411
Atomization enthalpy at 298.15 K (kcal/mol): -2041.090366683
Atomization free energy at 298.15 K (kcal/mol): -1869.0211237931