Molecule SMILES: CC1C2C3C(N3C)C12O
Rotational constants A, B, C (GHz): 2.51389, 1.48916, 1.18124
Dipole moment mu (Debye): 0.9446
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2001
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1141.181
Zero-point vibrational energy (Hartree): 0.168428
Internal energy at 0 K (Hartree): -403.043949
Internal energy at 298.15 K (Hartree): -403.034777
Enthalpy at 298.15 K (Hartree): -403.033833
Free energy at 298.15 K (Hartree): -403.077562
Heat capacity at 298.15 K (cal/mol K): 35.158
Atomization energy at 0 K (kcal/mol): -1860.628190918
Atomization energy at 298.15 K (kcal/mol): -1872.6481258131
Atomization enthalpy at 298.15 K (kcal/mol): -1883.910029836
Atomization free energy at 298.15 K (kcal/mol): -1725.4721649531