Molecule SMILES: CN=c1cc[nH]cc1O
Rotational constants A, B, C (GHz): 2.54344, 1.5462, 0.96743
Dipole moment mu (Debye): 5.7724
Isotropic polarizability alpha (Bohr^3): 84.98
HOMO energy (Hartree): -0.1759
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.1757
Electronic spatial extent r2 (Bohr^2): 1182.938
Zero-point vibrational energy (Hartree): 0.136985
Internal energy at 0 K (Hartree): -418.029948
Internal energy at 298.15 K (Hartree): -418.02148
Enthalpy at 298.15 K (Hartree): -418.020536
Free energy at 298.15 K (Hartree): -418.06272
Heat capacity at 298.15 K (cal/mol K): 32.237
Atomization energy at 0 K (kcal/mol): -1703.580885979
Atomization energy at 298.15 K (kcal/mol): -1713.376301469
Atomization enthalpy at 298.15 K (kcal/mol): -1722.859217477
Atomization free energy at 298.15 K (kcal/mol): -1587.645460684