Molecule SMILES: CC1=CCOC(C1)C#N
Rotational constants A, B, C (GHz): 3.056, 1.16587, 0.87408
Dipole moment mu (Debye): 4.8742
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1303.1401
Zero-point vibrational energy (Hartree): 0.147855
Internal energy at 0 K (Hartree): -401.971285
Internal energy at 298.15 K (Hartree): -401.962743
Enthalpy at 298.15 K (Hartree): -401.961799
Free energy at 298.15 K (Hartree): -402.004512
Heat capacity at 298.15 K (cal/mol K): 31.797
Atomization energy at 0 K (kcal/mol): -1815.3734968561
Atomization energy at 298.15 K (kcal/mol): -1826.011656933
Atomization enthalpy at 298.15 K (kcal/mol): -1836.087568946
Atomization free energy at 298.15 K (kcal/mol): -1693.346214189