Molecule SMILES: CC1C2N1CC21CCC1
Rotational constants A, B, C (GHz): 3.6587, 1.11112, 1.01954
Dipole moment mu (Debye): 1.5595
Isotropic polarizability alpha (Bohr^3): 86.48
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1292.6654
Zero-point vibrational energy (Hartree): 0.194675
Internal energy at 0 K (Hartree): -367.161179
Internal energy at 298.15 K (Hartree): -367.152647
Enthalpy at 298.15 K (Hartree): -367.151702
Free energy at 298.15 K (Hartree): -367.194193
Heat capacity at 298.15 K (cal/mol K): 33.531
Atomization energy at 0 K (kcal/mol): -2070.524303837
Atomization energy at 298.15 K (kcal/mol): -2084.7235774891
Atomization enthalpy at 298.15 K (kcal/mol): -2097.170846013
Atomization free energy at 298.15 K (kcal/mol): -1921.877461881