Molecule SMILES: C1CC1C12CC3CC1N23
Rotational constants A, B, C (GHz): 4.25415, 1.20797, 1.15207
Dipole moment mu (Debye): 1.6389
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1148.2916
Zero-point vibrational energy (Hartree): 0.172853
Internal energy at 0 K (Hartree): -365.941676
Internal energy at 298.15 K (Hartree): -365.934233
Enthalpy at 298.15 K (Hartree): -365.933289
Free energy at 298.15 K (Hartree): -365.973959
Heat capacity at 298.15 K (cal/mol K): 29.942
Atomization energy at 0 K (kcal/mol): -1933.126815724
Atomization energy at 298.15 K (kcal/mol): -1946.2323411891
Atomization enthalpy at 298.15 K (kcal/mol): -1957.494245212
Atomization free energy at 298.15 K (kcal/mol): -1797.3922264611