Molecule SMILES: CC1=CCOCC1C#N
Rotational constants A, B, C (GHz): 2.08869, 1.66917, 1.1128
Dipole moment mu (Debye): 4.6383
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1134.6556
Zero-point vibrational energy (Hartree): 0.148353
Internal energy at 0 K (Hartree): -401.972529
Internal energy at 298.15 K (Hartree): -401.964043
Enthalpy at 298.15 K (Hartree): -401.963099
Free energy at 298.15 K (Hartree): -402.005768
Heat capacity at 298.15 K (cal/mol K): 31.491
Atomization energy at 0 K (kcal/mol): -1816.1541180521
Atomization energy at 298.15 K (kcal/mol): -1826.827418633
Atomization enthalpy at 298.15 K (kcal/mol): -1836.903330646
Atomization free energy at 298.15 K (kcal/mol): -1694.134365493