Molecule SMILES: CC(C)(C#N)C1CC1O
Rotational constants A, B, C (GHz): 2.18667, 1.38456, 1.13102
Dipole moment mu (Debye): 5.0792
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1192.1462
Zero-point vibrational energy (Hartree): 0.168949
Internal energy at 0 K (Hartree): -403.145788
Internal energy at 298.15 K (Hartree): -403.135832
Enthalpy at 298.15 K (Hartree): -403.134888
Free energy at 298.15 K (Hartree): -403.180409
Heat capacity at 298.15 K (cal/mol K): 37.199
Atomization energy at 0 K (kcal/mol): -1924.533079969
Atomization energy at 298.15 K (kcal/mol): -1936.0610478081
Atomization enthalpy at 298.15 K (kcal/mol): -1947.322951831
Atomization free energy at 298.15 K (kcal/mol): -1790.009583076