Molecule SMILES: OC1CCC2N=COC12
Rotational constants A, B, C (GHz): 2.59744, 1.85449, 1.30829
Dipole moment mu (Debye): 0.5557
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 979.8906
Zero-point vibrational energy (Hartree): 0.15093
Internal energy at 0 K (Hartree): -439.115604
Internal energy at 298.15 K (Hartree): -439.108416
Enthalpy at 298.15 K (Hartree): -439.107472
Free energy at 298.15 K (Hartree): -439.147232
Heat capacity at 298.15 K (cal/mol K): 28.635
Atomization energy at 0 K (kcal/mol): -1769.2591154641
Atomization energy at 298.15 K (kcal/mol): -1780.746295218
Atomization enthalpy at 298.15 K (kcal/mol): -1790.822207231
Atomization free energy at 298.15 K (kcal/mol): -1645.972422234