Molecule SMILES: OCC1CC2CN2C1=O
Rotational constants A, B, C (GHz): 3.20618, 1.35191, 1.05685
Dipole moment mu (Debye): 4.3293
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1132.5064
Zero-point vibrational energy (Hartree): 0.149137
Internal energy at 0 K (Hartree): -439.090093
Internal energy at 298.15 K (Hartree): -439.082199
Enthalpy at 298.15 K (Hartree): -439.081254
Free energy at 298.15 K (Hartree): -439.122934
Heat capacity at 298.15 K (cal/mol K): 30.18
Atomization energy at 0 K (kcal/mol): -1753.2507333651
Atomization energy at 298.15 K (kcal/mol): -1764.2948917651
Atomization enthalpy at 298.15 K (kcal/mol): -1774.370176269
Atomization free energy at 298.15 K (kcal/mol): -1630.7252085521