Molecule SMILES: C1CCNC=C(C1)C=O
Rotational constants A, B, C (GHz): 3.04955, 1.1567, 0.87303
Dipole moment mu (Debye): 5.7335
Isotropic polarizability alpha (Bohr^3): 87.7
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 1324.249
Zero-point vibrational energy (Hartree): 0.173827
Internal energy at 0 K (Hartree): -403.184957
Internal energy at 298.15 K (Hartree): -403.176571
Enthalpy at 298.15 K (Hartree): -403.175626
Free energy at 298.15 K (Hartree): -403.218109
Heat capacity at 298.15 K (cal/mol K): 32.147
Atomization energy at 0 K (kcal/mol): -1949.11197999
Atomization energy at 298.15 K (kcal/mol): -1961.6251369591
Atomization enthalpy at 298.15 K (kcal/mol): -1972.886413473
Atomization free energy at 298.15 K (kcal/mol): -1813.6666723761