Molecule SMILES: C1CNC=C1C=O
Rotational constants A, B, C (GHz): 6.92692, 1.87275, 1.50799
Dipole moment mu (Debye): 5.3865
Isotropic polarizability alpha (Bohr^3): 64.89
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.1791
Electronic spatial extent r2 (Bohr^2): 773.9363
Zero-point vibrational energy (Hartree): 0.115229
Internal energy at 0 K (Hartree): -324.602888
Internal energy at 298.15 K (Hartree): -324.596471
Enthalpy at 298.15 K (Hartree): -324.595526
Free energy at 298.15 K (Hartree): -324.633298
Heat capacity at 298.15 K (cal/mol K): 23.18
Atomization energy at 0 K (kcal/mol): -1392.239785593
Atomization energy at 298.15 K (kcal/mol): -1400.655936301
Atomization enthalpy at 298.15 K (kcal/mol): -1408.360491803
Atomization free energy at 298.15 K (kcal/mol): -1300.070008655