Molecule SMILES: CC1CC11C2C3CC2N13
Rotational constants A, B, C (GHz): 4.25884, 1.24777, 1.13919
Dipole moment mu (Debye): 1.6063
Isotropic polarizability alpha (Bohr^3): 84.54
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1150.6057
Zero-point vibrational energy (Hartree): 0.170996
Internal energy at 0 K (Hartree): -365.896892
Internal energy at 298.15 K (Hartree): -365.889205
Enthalpy at 298.15 K (Hartree): -365.888261
Free energy at 298.15 K (Hartree): -365.928815
Heat capacity at 298.15 K (cal/mol K): 30.953
Atomization energy at 0 K (kcal/mol): -1905.024452668
Atomization energy at 298.15 K (kcal/mol): -1917.9768659371
Atomization enthalpy at 298.15 K (kcal/mol): -1929.23876996
Atomization free energy at 298.15 K (kcal/mol): -1769.0639601651