Molecule SMILES: COC(=O)C1=CCCC1
Rotational constants A, B, C (GHz): 4.02662, 0.98739, 0.81131
Dipole moment mu (Debye): 1.8516
Isotropic polarizability alpha (Bohr^3): 80.74
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1425.7393
Zero-point vibrational energy (Hartree): 0.159509
Internal energy at 0 K (Hartree): -423.081227
Internal energy at 298.15 K (Hartree): -423.072169
Enthalpy at 298.15 K (Hartree): -423.071224
Free energy at 298.15 K (Hartree): -423.11582
Heat capacity at 298.15 K (cal/mol K): 32.267
Atomization energy at 0 K (kcal/mol): -1896.2914099151
Atomization energy at 298.15 K (kcal/mol): -1907.494328092
Atomization enthalpy at 298.15 K (kcal/mol): -1918.162608601
Atomization free energy at 298.15 K (kcal/mol): -1768.487906903