Molecule SMILES: CC1=CC=C(C)C(=N)O1
Rotational constants A, B, C (GHz): 3.13564, 1.37184, 0.96565
Dipole moment mu (Debye): 3.1198
Isotropic polarizability alpha (Bohr^3): 87.16
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 1221.9597
Zero-point vibrational energy (Hartree): 0.14766
Internal energy at 0 K (Hartree): -402.00436
Internal energy at 298.15 K (Hartree): -401.995767
Enthalpy at 298.15 K (Hartree): -401.994823
Free energy at 298.15 K (Hartree): -402.037395
Heat capacity at 298.15 K (cal/mol K): 32.445
Atomization energy at 0 K (kcal/mol): -1836.1283570311
Atomization energy at 298.15 K (kcal/mol): -1846.7345141491
Atomization enthalpy at 298.15 K (kcal/mol): -1856.810426162
Atomization free energy at 298.15 K (kcal/mol): -1713.9805926361