Molecule SMILES: CC12NC1CC(C=O)=C2
Rotational constants A, B, C (GHz): 4.11352, 1.0631, 0.93335
Dipole moment mu (Debye): 4.3965
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 1268.2315
Zero-point vibrational energy (Hartree): 0.147592
Internal energy at 0 K (Hartree): -401.952481
Internal energy at 298.15 K (Hartree): -401.944262
Enthalpy at 298.15 K (Hartree): -401.943318
Free energy at 298.15 K (Hartree): -401.985202
Heat capacity at 298.15 K (cal/mol K): 31.325
Atomization energy at 0 K (kcal/mol): -1803.57381762
Atomization energy at 298.15 K (kcal/mol): -1814.414663104
Atomization enthalpy at 298.15 K (kcal/mol): -1824.490575117
Atomization free energy at 298.15 K (kcal/mol): -1681.2290153991