Molecule SMILES: CN=C1OC(C)=CC=C1
Rotational constants A, B, C (GHz): 2.62195, 1.46714, 0.95184
Dipole moment mu (Debye): 3.1238
Isotropic polarizability alpha (Bohr^3): 87.91
HOMO energy (Hartree): -0.2008
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 1232.9692
Zero-point vibrational energy (Hartree): 0.147214
Internal energy at 0 K (Hartree): -401.991072
Internal energy at 298.15 K (Hartree): -401.982298
Enthalpy at 298.15 K (Hartree): -401.981354
Free energy at 298.15 K (Hartree): -402.024688
Heat capacity at 298.15 K (cal/mol K): 32.224
Atomization energy at 0 K (kcal/mol): -1827.790017439
Atomization energy at 298.15 K (kcal/mol): -1838.282595428
Atomization enthalpy at 298.15 K (kcal/mol): -1848.358507441
Atomization free energy at 298.15 K (kcal/mol): -1706.006835773