Molecule SMILES: CC1(OC1C=O)C1CO1
Rotational constants A, B, C (GHz): 3.77712, 1.08846, 0.97191
Dipole moment mu (Debye): 2.8279
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1220.8588
Zero-point vibrational energy (Hartree): 0.132703
Internal energy at 0 K (Hartree): -458.924968
Internal energy at 298.15 K (Hartree): -458.916071
Enthalpy at 298.15 K (Hartree): -458.915127
Free energy at 298.15 K (Hartree): -458.958781
Heat capacity at 298.15 K (cal/mol K): 31.992
Atomization energy at 0 K (kcal/mol): -1661.9042482351
Atomization energy at 298.15 K (kcal/mol): -1671.430462364
Atomization enthalpy at 298.15 K (kcal/mol): -1680.913378372
Atomization free energy at 298.15 K (kcal/mol): -1546.726226303