Molecule SMILES: CC1C2NC1(CO)C2=O
Rotational constants A, B, C (GHz): 2.29559, 1.56905, 1.13408
Dipole moment mu (Debye): 2.2157
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1119.9234
Zero-point vibrational energy (Hartree): 0.147098
Internal energy at 0 K (Hartree): -439.027524
Internal energy at 298.15 K (Hartree): -439.018791
Enthalpy at 298.15 K (Hartree): -439.017847
Free energy at 298.15 K (Hartree): -439.061003
Heat capacity at 298.15 K (cal/mol K): 32.524
Atomization energy at 0 K (kcal/mol): -1713.9881227441
Atomization energy at 298.15 K (kcal/mol): -1724.5058010931
Atomization enthalpy at 298.15 K (kcal/mol): -1734.581713106
Atomization free energy at 298.15 K (kcal/mol): -1591.8629486731