Molecule SMILES: CC1C2C3N2C(=O)C13C
Rotational constants A, B, C (GHz): 2.06807, 1.86432, 1.66488
Dipole moment mu (Debye): 4.2631
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 969.5922
Zero-point vibrational energy (Hartree): 0.146621
Internal energy at 0 K (Hartree): -401.918829
Internal energy at 298.15 K (Hartree): -401.910583
Enthalpy at 298.15 K (Hartree): -401.909639
Free energy at 298.15 K (Hartree): -401.951296
Heat capacity at 298.15 K (cal/mol K): 31.483
Atomization energy at 0 K (kcal/mol): -1782.4568847521
Atomization energy at 298.15 K (kcal/mol): -1793.280787493
Atomization enthalpy at 298.15 K (kcal/mol): -1803.3566995061
Atomization free energy at 298.15 K (kcal/mol): -1659.9526952451