Molecule SMILES: CC1CCC(C)(O1)C#N
Rotational constants A, B, C (GHz): 2.50549, 1.24353, 1.16015
Dipole moment mu (Debye): 4.0165
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1210.911
Zero-point vibrational energy (Hartree): 0.170344
Internal energy at 0 K (Hartree): -403.184864
Internal energy at 298.15 K (Hartree): -403.175485
Enthalpy at 298.15 K (Hartree): -403.174541
Free energy at 298.15 K (Hartree): -403.219523
Heat capacity at 298.15 K (cal/mol K): 34.711
Atomization energy at 0 K (kcal/mol): -1949.0536216531
Atomization energy at 298.15 K (kcal/mol): -1960.9436621851
Atomization enthalpy at 298.15 K (kcal/mol): -1972.205566208
Atomization free energy at 298.15 K (kcal/mol): -1814.5539701021