Molecule SMILES: OC1C2CN2CC1C=O
Rotational constants A, B, C (GHz): 2.69017, 1.44492, 1.14287
Dipole moment mu (Debye): 3.2147
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1090.5623
Zero-point vibrational energy (Hartree): 0.147658
Internal energy at 0 K (Hartree): -439.060377
Internal energy at 298.15 K (Hartree): -439.051963
Enthalpy at 298.15 K (Hartree): -439.051019
Free energy at 298.15 K (Hartree): -439.09408
Heat capacity at 298.15 K (cal/mol K): 31.174
Atomization energy at 0 K (kcal/mol): -1734.6036759211
Atomization energy at 298.15 K (kcal/mol): -1745.321529641
Atomization enthalpy at 298.15 K (kcal/mol): -1755.397441654
Atomization free energy at 298.15 K (kcal/mol): -1612.619063866