Molecule SMILES: CC1=C(COC1)CC#N
Rotational constants A, B, C (GHz): 2.61021, 1.15586, 0.88453
Dipole moment mu (Debye): 4.3163
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1318.266
Zero-point vibrational energy (Hartree): 0.146955
Internal energy at 0 K (Hartree): -401.973105
Internal energy at 298.15 K (Hartree): -401.96388
Enthalpy at 298.15 K (Hartree): -401.962935
Free energy at 298.15 K (Hartree): -402.008187
Heat capacity at 298.15 K (cal/mol K): 32.299
Atomization energy at 0 K (kcal/mol): -1816.515563236
Atomization energy at 298.15 K (kcal/mol): -1826.7251346661
Atomization enthalpy at 298.15 K (kcal/mol): -1836.80041917
Atomization free energy at 298.15 K (kcal/mol): -1695.6523097641