Molecule SMILES: CC1(C)N2C3CC2C13C
Rotational constants A, B, C (GHz): 2.4843, 1.62208, 1.45212
Dipole moment mu (Debye): 1.8249
Isotropic polarizability alpha (Bohr^3): 86.13
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1071.391
Zero-point vibrational energy (Hartree): 0.192745
Internal energy at 0 K (Hartree): -367.131411
Internal energy at 298.15 K (Hartree): -367.122463
Enthalpy at 298.15 K (Hartree): -367.121519
Free energy at 298.15 K (Hartree): -367.164117
Heat capacity at 298.15 K (cal/mol K): 35.474
Atomization energy at 0 K (kcal/mol): -2051.844615925
Atomization energy at 298.15 K (kcal/mol): -2065.782845833
Atomization enthalpy at 298.15 K (kcal/mol): -2078.230741866
Atomization free energy at 298.15 K (kcal/mol): -1903.004501197