Molecule SMILES: CC1(C)CC(O1)C#N
Rotational constants A, B, C (GHz): 4.4498, 1.3703, 1.26583
Dipole moment mu (Debye): 4.4616
Isotropic polarizability alpha (Bohr^3): 68.7
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1008.2081
Zero-point vibrational energy (Hartree): 0.140658
Internal energy at 0 K (Hartree): -363.869602
Internal energy at 298.15 K (Hartree): -363.861258
Enthalpy at 298.15 K (Hartree): -363.860314
Free energy at 298.15 K (Hartree): -363.902581
Heat capacity at 298.15 K (cal/mol K): 30.53
Atomization energy at 0 K (kcal/mol): -1655.414550157
Atomization energy at 298.15 K (kcal/mol): -1665.2877767631
Atomization enthalpy at 298.15 K (kcal/mol): -1674.77132028
Atomization free energy at 298.15 K (kcal/mol): -1542.3587636631