Molecule SMILES: OCC1OC(=O)NC=C1
Rotational constants A, B, C (GHz): 2.48269, 1.50872, 1.04177
Dipole moment mu (Debye): 4.4704
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1117.2285
Zero-point vibrational energy (Hartree): 0.125393
Internal energy at 0 K (Hartree): -475.067354
Internal energy at 298.15 K (Hartree): -475.059212
Enthalpy at 298.15 K (Hartree): -475.058268
Free energy at 298.15 K (Hartree): -475.100696
Heat capacity at 298.15 K (cal/mol K): 30.235
Atomization energy at 0 K (kcal/mol): -1602.6485733651
Atomization energy at 298.15 K (kcal/mol): -1611.759376536
Atomization enthalpy at 298.15 K (kcal/mol): -1620.649296539
Atomization free energy at 298.15 K (kcal/mol): -1493.552368661