Molecule SMILES: OC1CC1CNC=O
Rotational constants A, B, C (GHz): 5.2998, 0.94248, 0.87585
Dipole moment mu (Debye): 5.0915
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1295.7
Zero-point vibrational energy (Hartree): 0.141661
Internal energy at 0 K (Hartree): -401.001307
Internal energy at 298.15 K (Hartree): -400.992637
Enthalpy at 298.15 K (Hartree): -400.991693
Free energy at 298.15 K (Hartree): -401.036131
Heat capacity at 298.15 K (cal/mol K): 30.59
Atomization energy at 0 K (kcal/mol): -1601.3847702391
Atomization energy at 298.15 K (kcal/mol): -1611.0528014021
Atomization enthalpy at 298.15 K (kcal/mol): -1620.536344919
Atomization free energy at 298.15 K (kcal/mol): -1489.230714178