Molecule SMILES: CC1C(O)C11CNC1=O
Rotational constants A, B, C (GHz): 2.61998, 1.2081, 1.18635
Dipole moment mu (Debye): 3.3211
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1160.9185
Zero-point vibrational energy (Hartree): 0.146652
Internal energy at 0 K (Hartree): -439.086914
Internal energy at 298.15 K (Hartree): -439.077655
Enthalpy at 298.15 K (Hartree): -439.076711
Free energy at 298.15 K (Hartree): -439.121003
Heat capacity at 298.15 K (cal/mol K): 33.577
Atomization energy at 0 K (kcal/mol): -1751.2558822541
Atomization energy at 298.15 K (kcal/mol): -1761.443490869
Atomization enthalpy at 298.15 K (kcal/mol): -1771.519402882
Atomization free energy at 298.15 K (kcal/mol): -1629.513488673