Molecule SMILES: OC1C2CC3N2C1C3=O
Rotational constants A, B, C (GHz): 2.45547, 1.97197, 1.55125
Dipole moment mu (Debye): 2.4212
Isotropic polarizability alpha (Bohr^3): 67.74
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 896.9443
Zero-point vibrational energy (Hartree): 0.12524
Internal energy at 0 K (Hartree): -437.836977
Internal energy at 298.15 K (Hartree): -437.829908
Enthalpy at 298.15 K (Hartree): -437.828963
Free energy at 298.15 K (Hartree): -437.868428
Heat capacity at 298.15 K (cal/mol K): 27.673
Atomization energy at 0 K (kcal/mol): -1594.760785235
Atomization energy at 298.15 K (kcal/mol): -1604.5455330721
Atomization enthalpy at 298.15 K (kcal/mol): -1613.434825566
Atomization free energy at 298.15 K (kcal/mol): -1484.7339846841