Molecule SMILES: OC1C2CN2C(=O)C1=O
Rotational constants A, B, C (GHz): 2.4088, 1.93483, 1.20444
Dipole moment mu (Debye): 3.3734
Isotropic polarizability alpha (Bohr^3): 61.95
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.1016
HOMO-LUMO gap (Hartree): 0.1487
Electronic spatial extent r2 (Bohr^2): 967.3186
Zero-point vibrational energy (Hartree): 0.100407
Internal energy at 0 K (Hartree): -473.817914
Internal energy at 298.15 K (Hartree): -473.810282
Enthalpy at 298.15 K (Hartree): -473.809338
Free energy at 298.15 K (Hartree): -473.850604
Heat capacity at 298.15 K (cal/mol K): 28.145
Atomization energy at 0 K (kcal/mol): -1446.465348319
Atomization energy at 298.15 K (kcal/mol): -1454.119075592
Atomization enthalpy at 298.15 K (kcal/mol): -1461.823003585
Atomization free energy at 298.15 K (kcal/mol): -1350.330969519