Molecule SMILES: C1CC2C1C21CC2NC12
Rotational constants A, B, C (GHz): 4.18322, 1.23585, 1.19294
Dipole moment mu (Debye): 1.6016
Isotropic polarizability alpha (Bohr^3): 83.12
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1119.3508
Zero-point vibrational energy (Hartree): 0.172796
Internal energy at 0 K (Hartree): -365.928266
Internal energy at 298.15 K (Hartree): -365.920929
Enthalpy at 298.15 K (Hartree): -365.919984
Free energy at 298.15 K (Hartree): -365.959874
Heat capacity at 298.15 K (cal/mol K): 30.089
Atomization energy at 0 K (kcal/mol): -1924.7119200341
Atomization energy at 298.15 K (kcal/mol): -1937.8839614531
Atomization enthalpy at 298.15 K (kcal/mol): -1949.145237967
Atomization free energy at 298.15 K (kcal/mol): -1788.5537621961