Molecule SMILES: CC1=CCOC1(C)C#N
Rotational constants A, B, C (GHz): 2.02206, 1.63531, 1.35021
Dipole moment mu (Debye): 4.3647
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1077.858
Zero-point vibrational energy (Hartree): 0.146207
Internal energy at 0 K (Hartree): -401.975256
Internal energy at 298.15 K (Hartree): -401.966138
Enthalpy at 298.15 K (Hartree): -401.965194
Free energy at 298.15 K (Hartree): -402.00892
Heat capacity at 298.15 K (cal/mol K): 33.46
Atomization energy at 0 K (kcal/mol): -1817.8653350951
Atomization energy at 298.15 K (kcal/mol): -1828.142049988
Atomization enthalpy at 298.15 K (kcal/mol): -1838.217962001
Atomization free energy at 298.15 K (kcal/mol): -1696.112273861