Molecule SMILES: CC1OCC1(C)CC#N
Rotational constants A, B, C (GHz): 3.2407, 1.02746, 0.95543
Dipole moment mu (Debye): 3.3225
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1309.1298
Zero-point vibrational energy (Hartree): 0.169369
Internal energy at 0 K (Hartree): -403.154346
Internal energy at 298.15 K (Hartree): -403.144644
Enthalpy at 298.15 K (Hartree): -403.1437
Free energy at 298.15 K (Hartree): -403.189355
Heat capacity at 298.15 K (cal/mol K): 35.211
Atomization energy at 0 K (kcal/mol): -1929.903301991
Atomization energy at 298.15 K (kcal/mol): -1941.5906571161
Atomization enthalpy at 298.15 K (kcal/mol): -1952.852561139
Atomization free energy at 298.15 K (kcal/mol): -1795.62327859