Molecule SMILES: CC1(C)C2C3CC2(C)N13
Rotational constants A, B, C (GHz): 2.76483, 1.68833, 1.23067
Dipole moment mu (Debye): 1.5351
Isotropic polarizability alpha (Bohr^3): 87.11
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0945
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1104.9591
Zero-point vibrational energy (Hartree): 0.192544
Internal energy at 0 K (Hartree): -367.128036
Internal energy at 298.15 K (Hartree): -367.118939
Enthalpy at 298.15 K (Hartree): -367.117994
Free energy at 298.15 K (Hartree): -367.161359
Heat capacity at 298.15 K (cal/mol K): 35.559
Atomization energy at 0 K (kcal/mol): -2049.7267730501
Atomization energy at 298.15 K (kcal/mol): -2063.5715041171
Atomization enthalpy at 298.15 K (kcal/mol): -2076.018772641
Atomization free energy at 298.15 K (kcal/mol): -1901.2738313751