Molecule SMILES: C1CCNC(=O)C=CC1
Rotational constants A, B, C (GHz): 2.53335, 1.44398, 1.04846
Dipole moment mu (Debye): 4.0897
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1182.6218
Zero-point vibrational energy (Hartree): 0.173984
Internal energy at 0 K (Hartree): -403.191298
Internal energy at 298.15 K (Hartree): -403.183054
Enthalpy at 298.15 K (Hartree): -403.18211
Free energy at 298.15 K (Hartree): -403.224007
Heat capacity at 298.15 K (cal/mol K): 32.24
Atomization energy at 0 K (kcal/mol): -1953.091014559
Atomization energy at 298.15 K (kcal/mol): -1965.6932778061
Atomization enthalpy at 298.15 K (kcal/mol): -1976.955181829
Atomization free energy at 298.15 K (kcal/mol): -1817.367720458