Molecule SMILES: CC1CC(=N)N1C(C)=O
Rotational constants A, B, C (GHz): 2.03117, 1.70779, 0.99729
Dipole moment mu (Debye): 0.6282
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1207.0242
Zero-point vibrational energy (Hartree): 0.158262
Internal energy at 0 K (Hartree): -419.249639
Internal energy at 298.15 K (Hartree): -419.240268
Enthalpy at 298.15 K (Hartree): -419.239324
Free energy at 298.15 K (Hartree): -419.283971
Heat capacity at 298.15 K (cal/mol K): 34.211
Atomization energy at 0 K (kcal/mol): -1841.096345784
Atomization energy at 298.15 K (kcal/mol): -1852.1022261351
Atomization enthalpy at 298.15 K (kcal/mol): -1862.7711341531
Atomization free energy at 298.15 K (kcal/mol): -1712.7688727571