Molecule SMILES: CC12NC1C1(CN1)C2=O
Rotational constants A, B, C (GHz): 2.90169, 1.4831, 1.17516
Dipole moment mu (Debye): 5.061
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1081.144
Zero-point vibrational energy (Hartree): 0.135372
Internal energy at 0 K (Hartree): -417.945678
Internal energy at 298.15 K (Hartree): -417.937402
Enthalpy at 298.15 K (Hartree): -417.936458
Free energy at 298.15 K (Hartree): -417.978453
Heat capacity at 298.15 K (cal/mol K): 31.136
Atomization energy at 0 K (kcal/mol): -1650.700702549
Atomization energy at 298.15 K (kcal/mol): -1660.6165997671
Atomization enthalpy at 298.15 K (kcal/mol): -1670.099515775
Atomization free energy at 298.15 K (kcal/mol): -1534.767159781