Molecule SMILES: OCC1NC(=O)CC1=O
Rotational constants A, B, C (GHz): 2.24791, 1.41095, 0.90987
Dipole moment mu (Debye): 2.9871
Isotropic polarizability alpha (Bohr^3): 66.11
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1217.5352
Zero-point vibrational energy (Hartree): 0.123655
Internal energy at 0 K (Hartree): -475.078827
Internal energy at 298.15 K (Hartree): -475.070128
Enthalpy at 298.15 K (Hartree): -475.069183
Free energy at 298.15 K (Hartree): -475.113093
Heat capacity at 298.15 K (cal/mol K): 31.258
Atomization energy at 0 K (kcal/mol): -1609.847984122
Atomization energy at 298.15 K (kcal/mol): -1618.6092647801
Atomization enthalpy at 298.15 K (kcal/mol): -1627.498557274
Atomization free energy at 298.15 K (kcal/mol): -1501.331597734