Molecule SMILES: CC1CNC(=O)C=CC1
Rotational constants A, B, C (GHz): 3.01808, 1.21988, 0.91998
Dipole moment mu (Debye): 4.445
Isotropic polarizability alpha (Bohr^3): 82.9
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1288.6304
Zero-point vibrational energy (Hartree): 0.172902
Internal energy at 0 K (Hartree): -403.197847
Internal energy at 298.15 K (Hartree): -403.189163
Enthalpy at 298.15 K (Hartree): -403.188219
Free energy at 298.15 K (Hartree): -403.231287
Heat capacity at 298.15 K (cal/mol K): 33.156
Atomization energy at 0 K (kcal/mol): -1957.200571
Atomization energy at 298.15 K (kcal/mol): -1969.5267302871
Atomization enthalpy at 298.15 K (kcal/mol): -1980.78863431
Atomization free energy at 298.15 K (kcal/mol): -1821.935985978