Molecule SMILES: CC1NC1C12CC1CO2
Rotational constants A, B, C (GHz): 3.42396, 1.15571, 1.10923
Dipole moment mu (Debye): 1.423
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1205.8396
Zero-point vibrational energy (Hartree): 0.171031
Internal energy at 0 K (Hartree): -403.078655
Internal energy at 298.15 K (Hartree): -403.070167
Enthalpy at 298.15 K (Hartree): -403.069223
Free energy at 298.15 K (Hartree): -403.112059
Heat capacity at 298.15 K (cal/mol K): 32.529
Atomization energy at 0 K (kcal/mol): -1882.4065182721
Atomization energy at 298.15 K (kcal/mol): -1894.8556693231
Atomization enthalpy at 298.15 K (kcal/mol): -1906.117573346
Atomization free energy at 298.15 K (kcal/mol): -1747.119342926