Molecule SMILES: CC1NC2C(O)C2C1=O
Rotational constants A, B, C (GHz): 2.32911, 1.64759, 1.39023
Dipole moment mu (Debye): 4.2032
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1018.0851
Zero-point vibrational energy (Hartree): 0.147984
Internal energy at 0 K (Hartree): -439.083522
Internal energy at 298.15 K (Hartree): -439.07536
Enthalpy at 298.15 K (Hartree): -439.074416
Free energy at 298.15 K (Hartree): -439.116309
Heat capacity at 298.15 K (cal/mol K): 31.66
Atomization energy at 0 K (kcal/mol): -1749.1273717261
Atomization energy at 298.15 K (kcal/mol): -1760.003357714
Atomization enthalpy at 298.15 K (kcal/mol): -1770.079269727
Atomization free energy at 298.15 K (kcal/mol): -1626.567961427