Molecule SMILES: CC12NC3=CC(=O)C1C23
Rotational constants A, B, C (GHz): 3.39684, 1.54463, 1.26686
Dipole moment mu (Debye): 4.7072
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.081
HOMO-LUMO gap (Hartree): 0.1552
Electronic spatial extent r2 (Bohr^2): 993.8779
Zero-point vibrational energy (Hartree): 0.123621
Internal energy at 0 K (Hartree): -400.642888
Internal energy at 298.15 K (Hartree): -400.635588
Enthalpy at 298.15 K (Hartree): -400.634644
Free energy at 298.15 K (Hartree): -400.674339
Heat capacity at 298.15 K (cal/mol K): 28.945
Atomization energy at 0 K (kcal/mol): -1609.6440436971
Atomization energy at 298.15 K (kcal/mol): -1619.284464464
Atomization enthalpy at 298.15 K (kcal/mol): -1628.174384467
Atomization free energy at 298.15 K (kcal/mol): -1499.873266818