Molecule SMILES: NC12CC1(CO)NC2=O
Rotational constants A, B, C (GHz): 2.7879, 1.2575, 1.0232
Dipole moment mu (Debye): 1.1516
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1176.4954
Zero-point vibrational energy (Hartree): 0.135949
Internal energy at 0 K (Hartree): -455.123482
Internal energy at 298.15 K (Hartree): -455.114596
Enthalpy at 298.15 K (Hartree): -455.113652
Free energy at 298.15 K (Hartree): -455.1573
Heat capacity at 298.15 K (cal/mol K): 33.08
Atomization energy at 0 K (kcal/mol): -1625.5984600221
Atomization energy at 298.15 K (kcal/mol): -1635.130949241
Atomization enthalpy at 298.15 K (kcal/mol): -1644.613865249
Atomization free energy at 298.15 K (kcal/mol): -1510.063385469