Molecule SMILES: CC1CN2C3CC1(C)C23
Rotational constants A, B, C (GHz): 2.35304, 1.90633, 1.40117
Dipole moment mu (Debye): 1.5584
Isotropic polarizability alpha (Bohr^3): 84.07
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1038.3354
Zero-point vibrational energy (Hartree): 0.195646
Internal energy at 0 K (Hartree): -367.188118
Internal energy at 298.15 K (Hartree): -367.180062
Enthalpy at 298.15 K (Hartree): -367.179118
Free energy at 298.15 K (Hartree): -367.219941
Heat capacity at 298.15 K (cal/mol K): 33.132
Atomization energy at 0 K (kcal/mol): -2087.428768788
Atomization energy at 298.15 K (kcal/mol): -2101.9267367241
Atomization enthalpy at 298.15 K (kcal/mol): -2114.374632757
Atomization free energy at 298.15 K (kcal/mol): -1938.034563613