Molecule SMILES: OC1CN2C3CC3C12
Rotational constants A, B, C (GHz): 3.57109, 2.23422, 1.88043
Dipole moment mu (Debye): 1.4105
Isotropic polarizability alpha (Bohr^3): 66.89
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 768.6908
Zero-point vibrational energy (Hartree): 0.143555
Internal energy at 0 K (Hartree): -363.777006
Internal energy at 298.15 K (Hartree): -363.77046
Enthalpy at 298.15 K (Hartree): -363.769516
Free energy at 298.15 K (Hartree): -363.80729
Heat capacity at 298.15 K (cal/mol K): 26.575
Atomization energy at 0 K (kcal/mol): -1597.309726793
Atomization energy at 298.15 K (kcal/mol): -1608.3112145811
Atomization enthalpy at 298.15 K (kcal/mol): -1617.794758098
Atomization free energy at 298.15 K (kcal/mol): -1482.562803544