Molecule SMILES: CC1C(O)C2NC12C=O
Rotational constants A, B, C (GHz): 3.11653, 1.26115, 1.0565
Dipole moment mu (Debye): 1.3614
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1156.5482
Zero-point vibrational energy (Hartree): 0.146859
Internal energy at 0 K (Hartree): -439.054234
Internal energy at 298.15 K (Hartree): -439.045559
Enthalpy at 298.15 K (Hartree): -439.044614
Free energy at 298.15 K (Hartree): -439.08747
Heat capacity at 298.15 K (cal/mol K): 32.494
Atomization energy at 0 K (kcal/mol): -1730.7488881341
Atomization energy at 298.15 K (kcal/mol): -1741.302962005
Atomization enthalpy at 298.15 K (kcal/mol): -1751.378246509
Atomization free energy at 298.15 K (kcal/mol): -1608.471229376