Molecule SMILES: CC1CC11CN2CC12C
Rotational constants A, B, C (GHz): 2.78293, 1.34229, 1.14555
Dipole moment mu (Debye): 1.7023
Isotropic polarizability alpha (Bohr^3): 86.35
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1201.7098
Zero-point vibrational energy (Hartree): 0.193461
Internal energy at 0 K (Hartree): -367.162016
Internal energy at 298.15 K (Hartree): -367.152931
Enthalpy at 298.15 K (Hartree): -367.151987
Free energy at 298.15 K (Hartree): -367.195283
Heat capacity at 298.15 K (cal/mol K): 35.427
Atomization energy at 0 K (kcal/mol): -2071.04952887
Atomization energy at 298.15 K (kcal/mol): -2084.9017900451
Atomization enthalpy at 298.15 K (kcal/mol): -2097.349686078
Atomization free energy at 298.15 K (kcal/mol): -1922.5614466911