Molecule SMILES: CC12CC1CN1CC21C
Rotational constants A, B, C (GHz): 2.18379, 1.9902, 1.3499
Dipole moment mu (Debye): 1.4221
Isotropic polarizability alpha (Bohr^3): 84.58
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1061.3341
Zero-point vibrational energy (Hartree): 0.195037
Internal energy at 0 K (Hartree): -367.185414
Internal energy at 298.15 K (Hartree): -367.177032
Enthalpy at 298.15 K (Hartree): -367.176088
Free energy at 298.15 K (Hartree): -367.217543
Heat capacity at 298.15 K (cal/mol K): 34.342
Atomization energy at 0 K (kcal/mol): -2085.731984452
Atomization energy at 298.15 K (kcal/mol): -2100.0253844541
Atomization enthalpy at 298.15 K (kcal/mol): -2112.473280487
Atomization free energy at 298.15 K (kcal/mol): -1936.529797031