Molecule SMILES: CC1C2NC2(CO)C1=O
Rotational constants A, B, C (GHz): 2.97587, 1.2532, 0.98319
Dipole moment mu (Debye): 3.6298
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1218.6285
Zero-point vibrational energy (Hartree): 0.146523
Internal energy at 0 K (Hartree): -439.051743
Internal energy at 298.15 K (Hartree): -439.042695
Enthalpy at 298.15 K (Hartree): -439.041751
Free energy at 298.15 K (Hartree): -439.08562
Heat capacity at 298.15 K (cal/mol K): 33.18
Atomization energy at 0 K (kcal/mol): -1729.185763215
Atomization energy at 298.15 K (kcal/mol): -1739.505776229
Atomization enthalpy at 298.15 K (kcal/mol): -1749.581688242
Atomization free energy at 298.15 K (kcal/mol): -1607.310337726