Molecule SMILES: CC12CCC3(C)CN1C23
Rotational constants A, B, C (GHz): 3.10303, 1.50017, 1.30803
Dipole moment mu (Debye): 1.6895
Isotropic polarizability alpha (Bohr^3): 85.22
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1096.0218
Zero-point vibrational energy (Hartree): 0.195255
Internal energy at 0 K (Hartree): -367.193714
Internal energy at 298.15 K (Hartree): -367.185489
Enthalpy at 298.15 K (Hartree): -367.184544
Free energy at 298.15 K (Hartree): -367.225604
Heat capacity at 298.15 K (cal/mol K): 33.713
Atomization energy at 0 K (kcal/mol): -2090.9403091521
Atomization energy at 298.15 K (kcal/mol): -2105.3322280671
Atomization enthalpy at 298.15 K (kcal/mol): -2117.779496591
Atomization free energy at 298.15 K (kcal/mol): -1941.58814708