Molecule SMILES: OC1(CNCC1=O)C=O
Rotational constants A, B, C (GHz): 2.41028, 1.50735, 1.24381
Dipole moment mu (Debye): 3.4062
Isotropic polarizability alpha (Bohr^3): 66.88
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.1717
Electronic spatial extent r2 (Bohr^2): 1045.6283
Zero-point vibrational energy (Hartree): 0.123288
Internal energy at 0 K (Hartree): -475.036957
Internal energy at 298.15 K (Hartree): -475.028514
Enthalpy at 298.15 K (Hartree): -475.02757
Free energy at 298.15 K (Hartree): -475.070331
Heat capacity at 298.15 K (cal/mol K): 31.093
Atomization energy at 0 K (kcal/mol): -1583.574182292
Atomization energy at 298.15 K (kcal/mol): -1592.496105254
Atomization enthalpy at 298.15 K (kcal/mol): -1601.3860252571
Atomization free energy at 298.15 K (kcal/mol): -1474.4980578761