Molecule SMILES: OC(C=O)C12CN(C1)C2
Rotational constants A, B, C (GHz): 3.41456, 1.16005, 1.04478
Dipole moment mu (Debye): 1.7966
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.1889
Electronic spatial extent r2 (Bohr^2): 1175.3917
Zero-point vibrational energy (Hartree): 0.147206
Internal energy at 0 K (Hartree): -439.004644
Internal energy at 298.15 K (Hartree): -438.996475
Enthalpy at 298.15 K (Hartree): -438.995531
Free energy at 298.15 K (Hartree): -439.038146
Heat capacity at 298.15 K (cal/mol K): 30.684
Atomization energy at 0 K (kcal/mol): -1699.6307168241
Atomization energy at 298.15 K (kcal/mol): -1710.502310249
Atomization enthalpy at 298.15 K (kcal/mol): -1720.578222262
Atomization free energy at 298.15 K (kcal/mol): -1577.51997546