Molecule SMILES: CC1OCC(C#N)=C1C
Rotational constants A, B, C (GHz): 2.83709, 1.27041, 0.93594
Dipole moment mu (Debye): 3.7219
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1247.6149
Zero-point vibrational energy (Hartree): 0.146828
Internal energy at 0 K (Hartree): -401.985323
Internal energy at 298.15 K (Hartree): -401.976132
Enthalpy at 298.15 K (Hartree): -401.975188
Free energy at 298.15 K (Hartree): -402.019517
Heat capacity at 298.15 K (cal/mol K): 32.957
Atomization energy at 0 K (kcal/mol): -1824.1824681981
Atomization energy at 298.15 K (kcal/mol): -1834.413374934
Atomization enthalpy at 298.15 K (kcal/mol): -1844.489286947
Atomization free energy at 298.15 K (kcal/mol): -1702.761986734