Molecule SMILES: CC1(C)C(O)C1(N)C#N
Rotational constants A, B, C (GHz): 2.09562, 1.46105, 1.18854
Dipole moment mu (Debye): 4.3145
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1148.2107
Zero-point vibrational energy (Hartree): 0.157144
Internal energy at 0 K (Hartree): -419.201251
Internal energy at 298.15 K (Hartree): -419.191012
Enthalpy at 298.15 K (Hartree): -419.190068
Free energy at 298.15 K (Hartree): -419.235604
Heat capacity at 298.15 K (cal/mol K): 37.866
Atomization energy at 0 K (kcal/mol): -1810.7324402921
Atomization energy at 298.15 K (kcal/mol): -1821.193642831
Atomization enthalpy at 298.15 K (kcal/mol): -1831.862550849
Atomization free energy at 298.15 K (kcal/mol): -1682.4181449541