Molecule SMILES: CC1CC11CC2(C)NC12
Rotational constants A, B, C (GHz): 3.64854, 1.05332, 1.04439
Dipole moment mu (Debye): 1.614
Isotropic polarizability alpha (Bohr^3): 87.96
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1311.3077
Zero-point vibrational energy (Hartree): 0.193599
Internal energy at 0 K (Hartree): -367.161933
Internal energy at 298.15 K (Hartree): -367.152862
Enthalpy at 298.15 K (Hartree): -367.151917
Free energy at 298.15 K (Hartree): -367.19524
Heat capacity at 298.15 K (cal/mol K): 35.571
Atomization energy at 0 K (kcal/mol): -2070.997445623
Atomization energy at 298.15 K (kcal/mol): -2084.8584919241
Atomization enthalpy at 298.15 K (kcal/mol): -2097.305760448
Atomization free energy at 298.15 K (kcal/mol): -1922.5344638041