Molecule SMILES: CC1C2C3N2CC1C3=O
Rotational constants A, B, C (GHz): 2.22385, 2.12458, 1.58016
Dipole moment mu (Debye): 2.6303
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 928.1657
Zero-point vibrational energy (Hartree): 0.150168
Internal energy at 0 K (Hartree): -401.960651
Internal energy at 298.15 K (Hartree): -401.953639
Enthalpy at 298.15 K (Hartree): -401.952694
Free energy at 298.15 K (Hartree): -401.991834
Heat capacity at 298.15 K (cal/mol K): 28.353
Atomization energy at 0 K (kcal/mol): -1808.70056615
Atomization energy at 298.15 K (kcal/mol): -1820.2988149971
Atomization enthalpy at 298.15 K (kcal/mol): -1830.374099501
Atomization free energy at 298.15 K (kcal/mol): -1685.390655087