Molecule SMILES: CC1CC(C#N)C(C)O1
Rotational constants A, B, C (GHz): 2.41272, 1.32045, 1.03078
Dipole moment mu (Debye): 4.0851
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1242.7324
Zero-point vibrational energy (Hartree): 0.170999
Internal energy at 0 K (Hartree): -403.184933
Internal energy at 298.15 K (Hartree): -403.175703
Enthalpy at 298.15 K (Hartree): -403.174759
Free energy at 298.15 K (Hartree): -403.219778
Heat capacity at 298.15 K (cal/mol K): 34.07
Atomization energy at 0 K (kcal/mol): -1949.096919774
Atomization energy at 298.15 K (kcal/mol): -1961.0804591471
Atomization enthalpy at 298.15 K (kcal/mol): -1972.34236317
Atomization free energy at 298.15 K (kcal/mol): -1814.7139848971