Molecule SMILES: COC(=O)C1CCCC1
Rotational constants A, B, C (GHz): 4.01402, 0.91414, 0.83559
Dipole moment mu (Debye): 1.5949
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1465.1199
Zero-point vibrational energy (Hartree): 0.183521
Internal energy at 0 K (Hartree): -424.281442
Internal energy at 298.15 K (Hartree): -424.271956
Enthalpy at 298.15 K (Hartree): -424.271012
Free energy at 298.15 K (Hartree): -424.317955
Heat capacity at 298.15 K (cal/mol K): 33.609
Atomization energy at 0 K (kcal/mol): -2021.5855044361
Atomization energy at 298.15 K (kcal/mol): -2034.296954249
Atomization enthalpy at 298.15 K (kcal/mol): -2046.151854277
Atomization free energy at 298.15 K (kcal/mol): -1881.615856932