Molecule SMILES: OC1CC2CC3CN3C12
Rotational constants A, B, C (GHz): 2.72637, 1.76628, 1.35763
Dipole moment mu (Debye): 2.5906
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1001.1833
Zero-point vibrational energy (Hartree): 0.173208
Internal energy at 0 K (Hartree): -403.107504
Internal energy at 298.15 K (Hartree): -403.099966
Enthalpy at 298.15 K (Hartree): -403.099022
Free energy at 298.15 K (Hartree): -403.139142
Heat capacity at 298.15 K (cal/mol K): 30.769
Atomization energy at 0 K (kcal/mol): -1900.5095254131
Atomization energy at 298.15 K (kcal/mol): -1913.554810014
Atomization enthalpy at 298.15 K (kcal/mol): -1924.816714037
Atomization free energy at 298.15 K (kcal/mol): -1764.1141691731