Molecule SMILES: CC1C2CC1(O)C1CN21
Rotational constants A, B, C (GHz): 2.51243, 1.74569, 1.45309
Dipole moment mu (Debye): 2.0925
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1003.6495
Zero-point vibrational energy (Hartree): 0.172073
Internal energy at 0 K (Hartree): -403.086714
Internal energy at 298.15 K (Hartree): -403.078919
Enthalpy at 298.15 K (Hartree): -403.077974
Free energy at 298.15 K (Hartree): -403.118321
Heat capacity at 298.15 K (cal/mol K): 32.201
Atomization energy at 0 K (kcal/mol): -1887.463613303
Atomization energy at 298.15 K (kcal/mol): -1900.3476280911
Atomization enthalpy at 298.15 K (kcal/mol): -1911.608904605
Atomization free energy at 298.15 K (kcal/mol): -1751.048804284