Molecule SMILES: CC(O)C1CN1C=O
Rotational constants A, B, C (GHz): 3.2529, 1.56305, 1.38678
Dipole moment mu (Debye): 4.9309
Isotropic polarizability alpha (Bohr^3): 66.36
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 965.6047
Zero-point vibrational energy (Hartree): 0.140288
Internal energy at 0 K (Hartree): -400.988625
Internal energy at 298.15 K (Hartree): -400.979924
Enthalpy at 298.15 K (Hartree): -400.97898
Free energy at 298.15 K (Hartree): -401.021923
Heat capacity at 298.15 K (cal/mol K): 30.95
Atomization energy at 0 K (kcal/mol): -1593.4267011011
Atomization energy at 298.15 K (kcal/mol): -1603.075279485
Atomization enthalpy at 298.15 K (kcal/mol): -1612.558823002
Atomization free energy at 298.15 K (kcal/mol): -1480.315066306