Molecule SMILES: C1CC(=NO)C(=O)C1
Rotational constants A, B, C (GHz): 3.49619, 1.85649, 1.25857
Dipole moment mu (Debye): 2.6513
Isotropic polarizability alpha (Bohr^3): 66.32
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0658
HOMO-LUMO gap (Hartree): 0.1655
Electronic spatial extent r2 (Bohr^2): 926.3203
Zero-point vibrational energy (Hartree): 0.118965
Internal energy at 0 K (Hartree): -399.785217
Internal energy at 298.15 K (Hartree): -399.777905
Enthalpy at 298.15 K (Hartree): -399.776961
Free energy at 298.15 K (Hartree): -399.816992
Heat capacity at 298.15 K (cal/mol K): 27.238
Atomization energy at 0 K (kcal/mol): -1466.128970343
Atomization energy at 298.15 K (kcal/mol): -1474.87205324
Atomization enthalpy at 298.15 K (kcal/mol): -1483.169604747
Atomization free energy at 298.15 K (kcal/mol): -1365.4326011131