Molecule SMILES: CC1CNC=C(C1)C=O
Rotational constants A, B, C (GHz): 2.67451, 1.19631, 0.85335
Dipole moment mu (Debye): 5.8706
Isotropic polarizability alpha (Bohr^3): 86.91
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1352.3589
Zero-point vibrational energy (Hartree): 0.172216
Internal energy at 0 K (Hartree): -403.193464
Internal energy at 298.15 K (Hartree): -403.184538
Enthalpy at 298.15 K (Hartree): -403.183594
Free energy at 298.15 K (Hartree): -403.227
Heat capacity at 298.15 K (cal/mol K): 33.599
Atomization energy at 0 K (kcal/mol): -1954.450199053
Atomization energy at 298.15 K (kcal/mol): -1966.624501162
Atomization enthalpy at 298.15 K (kcal/mol): -1977.886405185
Atomization free energy at 298.15 K (kcal/mol): -1819.245854895