Molecule SMILES: CC1CCC(C#N)C1O
Rotational constants A, B, C (GHz): 3.19459, 1.18852, 0.98924
Dipole moment mu (Debye): 3.4836
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2818
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1240.393
Zero-point vibrational energy (Hartree): 0.171788
Internal energy at 0 K (Hartree): -403.185338
Internal energy at 298.15 K (Hartree): -403.176134
Enthalpy at 298.15 K (Hartree): -403.17519
Free energy at 298.15 K (Hartree): -403.219492
Heat capacity at 298.15 K (cal/mol K): 34.226
Atomization energy at 0 K (kcal/mol): -1949.3510609191
Atomization energy at 298.15 K (kcal/mol): -1961.3509155261
Atomization enthalpy at 298.15 K (kcal/mol): -1972.612819549
Atomization free energy at 298.15 K (kcal/mol): -1814.5345173231