Molecule SMILES: OC12CC(C1)C21CN1
Rotational constants A, B, C (GHz): 3.14137, 2.16919, 1.82213
Dipole moment mu (Debye): 2.1333
Isotropic polarizability alpha (Bohr^3): 68.77
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 805.4633
Zero-point vibrational energy (Hartree): 0.142895
Internal energy at 0 K (Hartree): -363.777847
Internal energy at 298.15 K (Hartree): -363.770882
Enthalpy at 298.15 K (Hartree): -363.769938
Free energy at 298.15 K (Hartree): -363.80851
Heat capacity at 298.15 K (cal/mol K): 27.95
Atomization energy at 0 K (kcal/mol): -1597.8374618621
Atomization energy at 298.15 K (kcal/mol): -1608.5760233791
Atomization enthalpy at 298.15 K (kcal/mol): -1618.059566896
Atomization free energy at 298.15 K (kcal/mol): -1483.328364524