Molecule SMILES: OCC1(O)CNC1=O
Rotational constants A, B, C (GHz): 2.88374, 1.99658, 1.57411
Dipole moment mu (Debye): 3.3444
Isotropic polarizability alpha (Bohr^3): 57.68
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 843.9689
Zero-point vibrational energy (Hartree): 0.118775
Internal energy at 0 K (Hartree): -436.947081
Internal energy at 298.15 K (Hartree): -436.939233
Enthalpy at 298.15 K (Hartree): -436.938289
Free energy at 298.15 K (Hartree): -436.979181
Heat capacity at 298.15 K (cal/mol K): 28.839
Atomization energy at 0 K (kcal/mol): -1431.0242343561
Atomization energy at 298.15 K (kcal/mol): -1439.43034492
Atomization enthalpy at 298.15 K (kcal/mol): -1447.727896427
Atomization free energy at 298.15 K (kcal/mol): -1330.275781879