Molecule SMILES: CC1OC(C)(C=C1)C#N
Rotational constants A, B, C (GHz): 2.9611, 1.20553, 1.16147
Dipole moment mu (Debye): 4.4604
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1169.9025
Zero-point vibrational energy (Hartree): 0.146157
Internal energy at 0 K (Hartree): -401.973655
Internal energy at 298.15 K (Hartree): -401.964696
Enthalpy at 298.15 K (Hartree): -401.963752
Free energy at 298.15 K (Hartree): -402.007272
Heat capacity at 298.15 K (cal/mol K): 33.373
Atomization energy at 0 K (kcal/mol): -1816.8606931861
Atomization energy at 298.15 K (kcal/mol): -1827.23718201
Atomization enthalpy at 298.15 K (kcal/mol): -1837.313094023
Atomization free energy at 298.15 K (kcal/mol): -1695.078139029