Molecule SMILES: CC12CC1OC2C#N
Rotational constants A, B, C (GHz): 3.32344, 1.8214, 1.51619
Dipole moment mu (Debye): 4.5555
Isotropic polarizability alpha (Bohr^3): 65.21
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 871.4814
Zero-point vibrational energy (Hartree): 0.118196
Internal energy at 0 K (Hartree): -362.630383
Internal energy at 298.15 K (Hartree): -362.623018
Enthalpy at 298.15 K (Hartree): -362.622073
Free energy at 298.15 K (Hartree): -362.661955
Heat capacity at 298.15 K (cal/mol K): 27.263
Atomization energy at 0 K (kcal/mol): -1505.6450946
Atomization energy at 298.15 K (kcal/mol): -1514.3555470291
Atomization enthalpy at 298.15 K (kcal/mol): -1522.652471027
Atomization free energy at 298.15 K (kcal/mol): -1405.077364715