Molecule SMILES: CC(CC1OC1C)C=O
Rotational constants A, B, C (GHz): 3.02693, 0.85525, 0.74801
Dipole moment mu (Debye): 1.3218
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1576.6236
Zero-point vibrational energy (Hartree): 0.179078
Internal energy at 0 K (Hartree): -424.224988
Internal energy at 298.15 K (Hartree): -424.214582
Enthalpy at 298.15 K (Hartree): -424.213638
Free energy at 298.15 K (Hartree): -424.261692
Heat capacity at 298.15 K (cal/mol K): 36.697
Atomization energy at 0 K (kcal/mol): -1986.1601113501
Atomization energy at 298.15 K (kcal/mol): -1998.294252883
Atomization enthalpy at 298.15 K (kcal/mol): -2010.149152911
Atomization free energy at 298.15 K (kcal/mol): -1846.310318065