Molecule SMILES: OC1CCC2C3CN3C12
Rotational constants A, B, C (GHz): 2.40459, 1.91405, 1.39949
Dipole moment mu (Debye): 2.9161
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 992.5141
Zero-point vibrational energy (Hartree): 0.173442
Internal energy at 0 K (Hartree): -403.098146
Internal energy at 298.15 K (Hartree): -403.090542
Enthalpy at 298.15 K (Hartree): -403.089598
Free energy at 298.15 K (Hartree): -403.130002
Heat capacity at 298.15 K (cal/mol K): 30.74
Atomization energy at 0 K (kcal/mol): -1894.6372961911
Atomization energy at 298.15 K (kcal/mol): -1907.6411651981
Atomization enthalpy at 298.15 K (kcal/mol): -1918.903069221
Atomization free energy at 298.15 K (kcal/mol): -1758.3787369131