Molecule SMILES: CC1(C)CC2OC12C#N
Rotational constants A, B, C (GHz): 2.2896, 1.59209, 1.27911
Dipole moment mu (Debye): 4.2548
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1069.4004
Zero-point vibrational energy (Hartree): 0.14589
Internal energy at 0 K (Hartree): -401.931979
Internal energy at 298.15 K (Hartree): -401.923254
Enthalpy at 298.15 K (Hartree): -401.92231
Free energy at 298.15 K (Hartree): -401.964898
Heat capacity at 298.15 K (cal/mol K): 33.206
Atomization energy at 0 K (kcal/mol): -1790.7086281021
Atomization energy at 298.15 K (kcal/mol): -1801.2319540321
Atomization enthalpy at 298.15 K (kcal/mol): -1811.307866045
Atomization free energy at 298.15 K (kcal/mol): -1668.4880726631