Molecule SMILES: CC1C(C)C1(O)C#N
Rotational constants A, B, C (GHz): 3.04632, 1.54085, 1.39749
Dipole moment mu (Debye): 3.9382
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 984.5389
Zero-point vibrational energy (Hartree): 0.140223
Internal energy at 0 K (Hartree): -363.865813
Internal energy at 298.15 K (Hartree): -363.856801
Enthalpy at 298.15 K (Hartree): -363.855857
Free energy at 298.15 K (Hartree): -363.898985
Heat capacity at 298.15 K (cal/mol K): 32.445
Atomization energy at 0 K (kcal/mol): -1653.0369185561
Atomization energy at 298.15 K (kcal/mol): -1662.4909691501
Atomization enthalpy at 298.15 K (kcal/mol): -1671.974512667
Atomization free energy at 298.15 K (kcal/mol): -1540.102241299