Molecule SMILES: CCC1(O)CC(C)C1C
Rotational constants A, B, C (GHz): 2.11694, 1.21462, 1.13201
Dipole moment mu (Debye): 1.2551
Isotropic polarizability alpha (Bohr^3): 88.3
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1331.0814
Zero-point vibrational energy (Hartree): 0.226733
Internal energy at 0 K (Hartree): -389.493877
Internal energy at 298.15 K (Hartree): -389.483054
Enthalpy at 298.15 K (Hartree): -389.482109
Free energy at 298.15 K (Hartree): -389.528944
Heat capacity at 298.15 K (cal/mol K): 41.285
Atomization energy at 0 K (kcal/mol): -2290.880991786
Atomization energy at 298.15 K (kcal/mol): -2306.308300551
Atomization enthalpy at 298.15 K (kcal/mol): -2320.53455709
Atomization free energy at 298.15 K (kcal/mol): -2123.518066396