Molecule SMILES: CC12NC(=O)C1C1NC21
Rotational constants A, B, C (GHz): 2.48168, 1.90119, 1.3621
Dipole moment mu (Debye): 4.976
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 969.8923
Zero-point vibrational energy (Hartree): 0.136494
Internal energy at 0 K (Hartree): -417.97092
Internal energy at 298.15 K (Hartree): -417.963427
Enthalpy at 298.15 K (Hartree): -417.962483
Free energy at 298.15 K (Hartree): -418.002471
Heat capacity at 298.15 K (cal/mol K): 29.963
Atomization energy at 0 K (kcal/mol): -1666.540284727
Atomization energy at 298.15 K (kcal/mol): -1676.947521492
Atomization enthalpy at 298.15 K (kcal/mol): -1686.4304375
Atomization free energy at 298.15 K (kcal/mol): -1549.838670943