Molecule SMILES: CC1C2CC3(C)CN1C23
Rotational constants A, B, C (GHz): 3.2271, 1.45884, 1.35869
Dipole moment mu (Debye): 1.4941
Isotropic polarizability alpha (Bohr^3): 85.15
HOMO energy (Hartree): -0.1992
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1081.7941
Zero-point vibrational energy (Hartree): 0.195219
Internal energy at 0 K (Hartree): -367.161159
Internal energy at 298.15 K (Hartree): -367.153062
Enthalpy at 298.15 K (Hartree): -367.152118
Free energy at 298.15 K (Hartree): -367.193091
Heat capacity at 298.15 K (cal/mol K): 33.077
Atomization energy at 0 K (kcal/mol): -2070.5117536571
Atomization energy at 298.15 K (kcal/mol): -2084.9839937241
Atomization enthalpy at 298.15 K (kcal/mol): -2097.431889757
Atomization free energy at 298.15 K (kcal/mol): -1921.1859469631