Molecule SMILES: CC1(C)C(O)C1C#N
Rotational constants A, B, C (GHz): 2.88187, 1.66773, 1.46389
Dipole moment mu (Debye): 3.9875
Isotropic polarizability alpha (Bohr^3): 69.82
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 949.4949
Zero-point vibrational energy (Hartree): 0.140085
Internal energy at 0 K (Hartree): -363.870037
Internal energy at 298.15 K (Hartree): -363.861112
Enthalpy at 298.15 K (Hartree): -363.860168
Free energy at 298.15 K (Hartree): -363.902996
Heat capacity at 298.15 K (cal/mol K): 32.429
Atomization energy at 0 K (kcal/mol): -1655.6875165721
Atomization energy at 298.15 K (kcal/mol): -1665.196160449
Atomization enthalpy at 298.15 K (kcal/mol): -1674.679703966
Atomization free energy at 298.15 K (kcal/mol): -1542.619179898