Molecule SMILES: CC1(C=O)C2C3OC3C12
Rotational constants A, B, C (GHz): 4.07832, 1.2509, 1.1108
Dipole moment mu (Debye): 3.6614
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1086.8514
Zero-point vibrational energy (Hartree): 0.133914
Internal energy at 0 K (Hartree): -421.746874
Internal energy at 298.15 K (Hartree): -421.738978
Enthalpy at 298.15 K (Hartree): -421.738034
Free energy at 298.15 K (Hartree): -421.779192
Heat capacity at 298.15 K (cal/mol K): 30.443
Atomization energy at 0 K (kcal/mol): -1686.8245131521
Atomization energy at 298.15 K (kcal/mol): -1696.979491299
Atomization enthalpy at 298.15 K (kcal/mol): -1706.4624073071
Atomization free energy at 298.15 K (kcal/mol): -1570.9643889371