Molecule SMILES: OC1C2CC2CN2CC12
Rotational constants A, B, C (GHz): 2.22848, 1.99505, 1.3146
Dipole moment mu (Debye): 0.4414
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1020.3265
Zero-point vibrational energy (Hartree): 0.173273
Internal energy at 0 K (Hartree): -403.101183
Internal energy at 298.15 K (Hartree): -403.093351
Enthalpy at 298.15 K (Hartree): -403.092407
Free energy at 298.15 K (Hartree): -403.13326
Heat capacity at 298.15 K (cal/mol K): 31.485
Atomization energy at 0 K (kcal/mol): -1896.5430410241
Atomization energy at 298.15 K (kcal/mol): -1909.403837979
Atomization enthalpy at 298.15 K (kcal/mol): -1920.665742002
Atomization free energy at 298.15 K (kcal/mol): -1760.423161235