Molecule SMILES: CCC12CC(C1)C1CN21
Rotational constants A, B, C (GHz): 3.17887, 1.41884, 1.23211
Dipole moment mu (Debye): 1.2676
Isotropic polarizability alpha (Bohr^3): 85.19
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0916
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1125.1418
Zero-point vibrational energy (Hartree): 0.196204
Internal energy at 0 K (Hartree): -367.16447
Internal energy at 298.15 K (Hartree): -367.156636
Enthalpy at 298.15 K (Hartree): -367.155692
Free energy at 298.15 K (Hartree): -367.196576
Heat capacity at 298.15 K (cal/mol K): 32.409
Atomization energy at 0 K (kcal/mol): -2072.5894359561
Atomization energy at 298.15 K (kcal/mol): -2087.2267108901
Atomization enthalpy at 298.15 K (kcal/mol): -2099.674606923
Atomization free energy at 298.15 K (kcal/mol): -1923.3728158281