Molecule SMILES: CC(CCC1CO1)C=O
Rotational constants A, B, C (GHz): 3.98929, 0.6333, 0.5932
Dipole moment mu (Debye): 2.8921
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1881.7869
Zero-point vibrational energy (Hartree): 0.179705
Internal energy at 0 K (Hartree): -424.215825
Internal energy at 298.15 K (Hartree): -424.205467
Enthalpy at 298.15 K (Hartree): -424.204523
Free energy at 298.15 K (Hartree): -424.253022
Heat capacity at 298.15 K (cal/mol K): 35.989
Atomization energy at 0 K (kcal/mol): -1980.4102463831
Atomization energy at 298.15 K (kcal/mol): -1992.5745083481
Atomization enthalpy at 298.15 K (kcal/mol): -2004.429408376
Atomization free energy at 298.15 K (kcal/mol): -1840.8698150351