Molecule SMILES: OCC1CC2NC1C2=O
Rotational constants A, B, C (GHz): 2.85043, 1.30018, 1.13389
Dipole moment mu (Debye): 2.6622
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1122.6214
Zero-point vibrational energy (Hartree): 0.148879
Internal energy at 0 K (Hartree): -439.059476
Internal energy at 298.15 K (Hartree): -439.051461
Enthalpy at 298.15 K (Hartree): -439.050517
Free energy at 298.15 K (Hartree): -439.092278
Heat capacity at 298.15 K (cal/mol K): 30.552
Atomization energy at 0 K (kcal/mol): -1734.0382903121
Atomization energy at 298.15 K (kcal/mol): -1745.006520123
Atomization enthalpy at 298.15 K (kcal/mol): -1755.082432136
Atomization free energy at 298.15 K (kcal/mol): -1611.488292648