Molecule SMILES: CC1CC11CC2NC12C
Rotational constants A, B, C (GHz): 2.71182, 1.35145, 1.1585
Dipole moment mu (Debye): 1.6284
Isotropic polarizability alpha (Bohr^3): 86.98
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1199.8642
Zero-point vibrational energy (Hartree): 0.193626
Internal energy at 0 K (Hartree): -367.161782
Internal energy at 298.15 K (Hartree): -367.152701
Enthalpy at 298.15 K (Hartree): -367.151757
Free energy at 298.15 K (Hartree): -367.195031
Heat capacity at 298.15 K (cal/mol K): 35.561
Atomization energy at 0 K (kcal/mol): -2070.9026917641
Atomization energy at 298.15 K (kcal/mol): -2084.7574629751
Atomization enthalpy at 298.15 K (kcal/mol): -2097.205359008
Atomization free energy at 298.15 K (kcal/mol): -1922.4033144231