Molecule SMILES: CC1COC(C)C1C=O
Rotational constants A, B, C (GHz): 1.90422, 1.6986, 1.03099
Dipole moment mu (Debye): 2.3827
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1220.698
Zero-point vibrational energy (Hartree): 0.18129
Internal energy at 0 K (Hartree): -424.246716
Internal energy at 298.15 K (Hartree): -424.237052
Enthalpy at 298.15 K (Hartree): -424.236107
Free energy at 298.15 K (Hartree): -424.281661
Heat capacity at 298.15 K (cal/mol K): 35.058
Atomization energy at 0 K (kcal/mol): -1999.7946269021
Atomization energy at 298.15 K (kcal/mol): -2012.394380113
Atomization enthalpy at 298.15 K (kcal/mol): -2024.248652632
Atomization free energy at 298.15 K (kcal/mol): -1858.841045286