Molecule SMILES: CC1OC1C(=O)C1CO1
Rotational constants A, B, C (GHz): 2.98396, 1.08986, 1.03553
Dipole moment mu (Debye): 3.63
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1233.5514
Zero-point vibrational energy (Hartree): 0.133354
Internal energy at 0 K (Hartree): -458.92802
Internal energy at 298.15 K (Hartree): -458.919125
Enthalpy at 298.15 K (Hartree): -458.91818
Free energy at 298.15 K (Hartree): -458.962512
Heat capacity at 298.15 K (cal/mol K): 31.691
Atomization energy at 0 K (kcal/mol): -1663.8194057031
Atomization energy at 298.15 K (kcal/mol): -1673.34687485
Atomization enthalpy at 298.15 K (kcal/mol): -1682.829163349
Atomization free energy at 298.15 K (kcal/mol): -1549.067462382