Molecule SMILES: CC1C2C3NC(=O)N1C23
Rotational constants A, B, C (GHz): 2.53106, 2.12849, 1.56466
Dipole moment mu (Debye): 4.6696
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 891.489
Zero-point vibrational energy (Hartree): 0.137713
Internal energy at 0 K (Hartree): -417.991765
Internal energy at 298.15 K (Hartree): -417.98459
Enthalpy at 298.15 K (Hartree): -417.983646
Free energy at 298.15 K (Hartree): -418.023052
Heat capacity at 298.15 K (cal/mol K): 28.699
Atomization energy at 0 K (kcal/mol): -1679.620709832
Atomization energy at 298.15 K (kcal/mol): -1690.2274944591
Atomization enthalpy at 298.15 K (kcal/mol): -1699.7104104671
Atomization free energy at 298.15 K (kcal/mol): -1562.753433672