Molecule SMILES: CC12NC(=O)C1C2CO
Rotational constants A, B, C (GHz): 2.08846, 1.56544, 1.05508
Dipole moment mu (Debye): 3.5478
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1168.7895
Zero-point vibrational energy (Hartree): 0.146977
Internal energy at 0 K (Hartree): -439.07667
Internal energy at 298.15 K (Hartree): -439.067817
Enthalpy at 298.15 K (Hartree): -439.066872
Free energy at 298.15 K (Hartree): -439.110463
Heat capacity at 298.15 K (cal/mol K): 33.097
Atomization energy at 0 K (kcal/mol): -1744.827680058
Atomization energy at 298.15 K (kcal/mol): -1755.270057327
Atomization enthalpy at 298.15 K (kcal/mol): -1765.345341831
Atomization free energy at 298.15 K (kcal/mol): -1622.899543813