Molecule SMILES: CC1C2CN2C1=O
Rotational constants A, B, C (GHz): 3.51731, 3.32655, 2.06949
Dipole moment mu (Debye): 3.8424
Isotropic polarizability alpha (Bohr^3): 56.94
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 650.9124
Zero-point vibrational energy (Hartree): 0.113558
Internal energy at 0 K (Hartree): -324.558175
Internal energy at 298.15 K (Hartree): -324.551796
Enthalpy at 298.15 K (Hartree): -324.550852
Free energy at 298.15 K (Hartree): -324.588291
Heat capacity at 298.15 K (cal/mol K): 23.539
Atomization energy at 0 K (kcal/mol): -1364.181975676
Atomization energy at 298.15 K (kcal/mol): -1372.6219717261
Atomization enthalpy at 298.15 K (kcal/mol): -1380.327154737
Atomization free energy at 298.15 K (kcal/mol): -1271.8277110921