Molecule SMILES: CC(CO)C1CCC=C1
Rotational constants A, B, C (GHz): 3.41724, 0.92629, 0.76758
Dipole moment mu (Debye): 1.2884
Isotropic polarizability alpha (Bohr^3): 87.75
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1530.6588
Zero-point vibrational energy (Hartree): 0.205849
Internal energy at 0 K (Hartree): -388.30116
Internal energy at 298.15 K (Hartree): -388.291338
Enthalpy at 298.15 K (Hartree): -388.290394
Free energy at 298.15 K (Hartree): -388.336145
Heat capacity at 298.15 K (cal/mol K): 36.758
Atomization energy at 0 K (kcal/mol): -2170.291959747
Atomization energy at 298.15 K (kcal/mol): -2184.570299533
Atomization enthalpy at 298.15 K (kcal/mol): -2197.611191571
Atomization free energy at 298.15 K (kcal/mol): -2016.248540391