Molecule SMILES: OCC1NC(=O)C1C=O
Rotational constants A, B, C (GHz): 2.08955, 1.45382, 0.94289
Dipole moment mu (Debye): 2.7577
Isotropic polarizability alpha (Bohr^3): 67.08
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1201.9032
Zero-point vibrational energy (Hartree): 0.122581
Internal energy at 0 K (Hartree): -475.040933
Internal energy at 298.15 K (Hartree): -475.031792
Enthalpy at 298.15 K (Hartree): -475.030848
Free energy at 298.15 K (Hartree): -475.075755
Heat capacity at 298.15 K (cal/mol K): 31.901
Atomization energy at 0 K (kcal/mol): -1586.069158076
Atomization energy at 298.15 K (kcal/mol): -1594.553079756
Atomization enthalpy at 298.15 K (kcal/mol): -1603.442999759
Atomization free energy at 298.15 K (kcal/mol): -1477.901666692