Molecule SMILES: CCC(O)C1CCC1C
Rotational constants A, B, C (GHz): 2.78765, 0.98526, 0.82449
Dipole moment mu (Debye): 1.4067
Isotropic polarizability alpha (Bohr^3): 88.96
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1538.5593
Zero-point vibrational energy (Hartree): 0.227858
Internal energy at 0 K (Hartree): -389.489214
Internal energy at 298.15 K (Hartree): -389.478566
Enthalpy at 298.15 K (Hartree): -389.477622
Free energy at 298.15 K (Hartree): -389.524792
Heat capacity at 298.15 K (cal/mol K): 39.912
Atomization energy at 0 K (kcal/mol): -2287.9549173191
Atomization energy at 298.15 K (kcal/mol): -2303.492040159
Atomization enthalpy at 298.15 K (kcal/mol): -2317.718924207
Atomization free energy at 298.15 K (kcal/mol): -2120.912649028