Molecule SMILES: CN1CC1C12CC1CC2
Rotational constants A, B, C (GHz): 3.37739, 1.15225, 1.0773
Dipole moment mu (Debye): 1.2082
Isotropic polarizability alpha (Bohr^3): 86.61
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0895
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1245.8863
Zero-point vibrational energy (Hartree): 0.194742
Internal energy at 0 K (Hartree): -367.148737
Internal energy at 298.15 K (Hartree): -367.14003
Enthalpy at 298.15 K (Hartree): -367.139086
Free energy at 298.15 K (Hartree): -367.182276
Heat capacity at 298.15 K (cal/mol K): 33.867
Atomization energy at 0 K (kcal/mol): -2062.716836859
Atomization energy at 298.15 K (kcal/mol): -2076.8062964361
Atomization enthalpy at 298.15 K (kcal/mol): -2089.254192469
Atomization free energy at 298.15 K (kcal/mol): -1914.399437128