Molecule SMILES: OC1C2C3N2CC1C3=O
Rotational constants A, B, C (GHz): 2.25346, 2.17905, 1.61899
Dipole moment mu (Debye): 3.0951
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 877.3705
Zero-point vibrational energy (Hartree): 0.126551
Internal energy at 0 K (Hartree): -437.882524
Internal energy at 298.15 K (Hartree): -437.875778
Enthalpy at 298.15 K (Hartree): -437.874834
Free energy at 298.15 K (Hartree): -437.913483
Heat capacity at 298.15 K (cal/mol K): 27.122
Atomization energy at 0 K (kcal/mol): -1623.341937658
Atomization energy at 298.15 K (kcal/mol): -1633.3293709021
Atomization enthalpy at 298.15 K (kcal/mol): -1642.219290905
Atomization free energy at 298.15 K (kcal/mol): -1513.006402679