Molecule SMILES: CC1(CN1C=O)C
Rotational constants A, B, C (GHz): 5.13228, 1.84121, 1.68199
Dipole moment mu (Debye): 3.7136
Isotropic polarizability alpha (Bohr^3): 62.74
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 798.8288
Zero-point vibrational energy (Hartree): 0.135047
Internal energy at 0 K (Hartree): -325.781571
Internal energy at 298.15 K (Hartree): -325.773859
Enthalpy at 298.15 K (Hartree): -325.772915
Free energy at 298.15 K (Hartree): -325.813075
Heat capacity at 298.15 K (cal/mol K): 27.758
Atomization energy at 0 K (kcal/mol): -1504.022356326
Atomization energy at 298.15 K (kcal/mol): -1513.4029883671
Atomization enthalpy at 298.15 K (kcal/mol): -1522.294163388
Atomization free energy at 298.15 K (kcal/mol): -1399.1681124621