Molecule SMILES: CC1COC1CC#N
Rotational constants A, B, C (GHz): 4.28335, 1.27142, 1.05796
Dipole moment mu (Debye): 5.6421
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1106.6807
Zero-point vibrational energy (Hartree): 0.141823
Internal energy at 0 K (Hartree): -363.860723
Internal energy at 298.15 K (Hartree): -363.852383
Enthalpy at 298.15 K (Hartree): -363.851438
Free energy at 298.15 K (Hartree): -363.894813
Heat capacity at 298.15 K (cal/mol K): 29.209
Atomization energy at 0 K (kcal/mol): -1649.8428977461
Atomization energy at 298.15 K (kcal/mol): -1659.718634388
Atomization enthalpy at 298.15 K (kcal/mol): -1669.201550396
Atomization free energy at 298.15 K (kcal/mol): -1537.484273751