Molecule SMILES: O=CC1NC1(C=O)C=O
Rotational constants A, B, C (GHz): 2.13178, 1.31671, 0.9704
Dipole moment mu (Debye): 1.5858
Isotropic polarizability alpha (Bohr^3): 66.04
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): -0.0817
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1188.6421
Zero-point vibrational energy (Hartree): 0.097554
Internal energy at 0 K (Hartree): -473.81491
Internal energy at 298.15 K (Hartree): -473.806115
Enthalpy at 298.15 K (Hartree): -473.805171
Free energy at 298.15 K (Hartree): -473.849174
Heat capacity at 298.15 K (cal/mol K): 30.093
Atomization energy at 0 K (kcal/mol): -1444.580311283
Atomization energy at 298.15 K (kcal/mol): -1451.504245589
Atomization enthalpy at 298.15 K (kcal/mol): -1459.208173582
Atomization free energy at 298.15 K (kcal/mol): -1349.433631649