Molecule SMILES: CC1CC=CC2(C)NC12
Rotational constants A, B, C (GHz): 2.63039, 1.50149, 1.10281
Dipole moment mu (Debye): 1.3893
Isotropic polarizability alpha (Bohr^3): 87.6
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1194.6629
Zero-point vibrational energy (Hartree): 0.195362
Internal energy at 0 K (Hartree): -367.215108
Internal energy at 298.15 K (Hartree): -367.206384
Enthalpy at 298.15 K (Hartree): -367.20544
Free energy at 298.15 K (Hartree): -367.247814
Heat capacity at 298.15 K (cal/mol K): 34.813
Atomization energy at 0 K (kcal/mol): -2104.365236698
Atomization energy at 298.15 K (kcal/mol): -2118.4440286221
Atomization enthalpy at 298.15 K (kcal/mol): -2130.891924655
Atomization free energy at 298.15 K (kcal/mol): -1955.5251219701