Molecule SMILES: CC1N(CC1=NO)C=O
Rotational constants A, B, C (GHz): 2.83253, 1.06515, 0.807
Dipole moment mu (Debye): 3.625
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1369.1135
Zero-point vibrational energy (Hartree): 0.134035
Internal energy at 0 K (Hartree): -455.109512
Internal energy at 298.15 K (Hartree): -455.100232
Enthalpy at 298.15 K (Hartree): -455.099287
Free energy at 298.15 K (Hartree): -455.144156
Heat capacity at 298.15 K (cal/mol K): 32.873
Atomization energy at 0 K (kcal/mol): -1616.832159292
Atomization energy at 298.15 K (kcal/mol): -1626.117409965
Atomization enthalpy at 298.15 K (kcal/mol): -1635.599698464
Atomization free energy at 298.15 K (kcal/mol): -1501.815407173