Molecule SMILES: CC1CC(O)(C1)C#N
Rotational constants A, B, C (GHz): 3.66127, 1.4361, 1.24432
Dipole moment mu (Debye): 3.2563
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2878
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1022.3921
Zero-point vibrational energy (Hartree): 0.141125
Internal energy at 0 K (Hartree): -363.869053
Internal energy at 298.15 K (Hartree): -363.860741
Enthalpy at 298.15 K (Hartree): -363.859797
Free energy at 298.15 K (Hartree): -363.901634
Heat capacity at 298.15 K (cal/mol K): 30.924
Atomization energy at 0 K (kcal/mol): -1655.0700477161
Atomization energy at 298.15 K (kcal/mol): -1664.9633546101
Atomization enthalpy at 298.15 K (kcal/mol): -1674.446898127
Atomization free energy at 298.15 K (kcal/mol): -1541.76451264