Molecule SMILES: C1CC1C12CN1C1CC21
Rotational constants A, B, C (GHz): 3.82396, 1.3252, 1.19371
Dipole moment mu (Debye): 1.4417
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1109.7145
Zero-point vibrational energy (Hartree): 0.171788
Internal energy at 0 K (Hartree): -365.90956
Internal energy at 298.15 K (Hartree): -365.901935
Enthalpy at 298.15 K (Hartree): -365.900991
Free energy at 298.15 K (Hartree): -365.941616
Heat capacity at 298.15 K (cal/mol K): 31.118
Atomization energy at 0 K (kcal/mol): -1912.97373668
Atomization energy at 298.15 K (kcal/mol): -1925.965055507
Atomization enthalpy at 298.15 K (kcal/mol): -1937.22695953
Atomization free energy at 298.15 K (kcal/mol): -1777.0967028741