Molecule SMILES: OC1(CC1)C1CN2CC12
Rotational constants A, B, C (GHz): 3.53252, 1.1816, 1.13803
Dipole moment mu (Debye): 2.992
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1170.3136
Zero-point vibrational energy (Hartree): 0.170558
Internal energy at 0 K (Hartree): -403.07508
Internal energy at 298.15 K (Hartree): -403.066396
Enthalpy at 298.15 K (Hartree): -403.065452
Free energy at 298.15 K (Hartree): -403.109141
Heat capacity at 298.15 K (cal/mol K): 33.132
Atomization energy at 0 K (kcal/mol): -1880.1631735971
Atomization energy at 298.15 K (kcal/mol): -1892.4893328841
Atomization enthalpy at 298.15 K (kcal/mol): -1903.751236907
Atomization free energy at 298.15 K (kcal/mol): -1745.2882716641