Molecule SMILES: C1C2CCC=C3CN1C23
Rotational constants A, B, C (GHz): 2.92844, 1.91821, 1.40243
Dipole moment mu (Debye): 1.4645
Isotropic polarizability alpha (Bohr^3): 83.57
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 967.4138
Zero-point vibrational energy (Hartree): 0.174797
Internal energy at 0 K (Hartree): -365.9638
Internal energy at 298.15 K (Hartree): -365.957038
Enthalpy at 298.15 K (Hartree): -365.956094
Free energy at 298.15 K (Hartree): -365.994584
Heat capacity at 298.15 K (cal/mol K): 28.621
Atomization energy at 0 K (kcal/mol): -1947.0098248401
Atomization energy at 298.15 K (kcal/mol): -1960.5426839341
Atomization enthalpy at 298.15 K (kcal/mol): -1971.804587957
Atomization free energy at 298.15 K (kcal/mol): -1810.334599586