Molecule SMILES: CC1OC2CC(C#N)C12
Rotational constants A, B, C (GHz): 2.53046, 1.59139, 1.16731
Dipole moment mu (Debye): 3.6347
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1073.9956
Zero-point vibrational energy (Hartree): 0.148124
Internal energy at 0 K (Hartree): -401.931408
Internal energy at 298.15 K (Hartree): -401.923293
Enthalpy at 298.15 K (Hartree): -401.922349
Free energy at 298.15 K (Hartree): -401.964388
Heat capacity at 298.15 K (cal/mol K): 30.677
Atomization energy at 0 K (kcal/mol): -1790.350320463
Atomization energy at 298.15 K (kcal/mol): -1801.256426883
Atomization enthalpy at 298.15 K (kcal/mol): -1811.332338896
Atomization free energy at 298.15 K (kcal/mol): -1668.168043073