Molecule SMILES: CN=COc1ccon1
Rotational constants A, B, C (GHz): 6.79716, 0.7788, 0.70275
Dipole moment mu (Debye): 1.4684
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1543.5958
Zero-point vibrational energy (Hartree): 0.111857
Internal energy at 0 K (Hartree): -453.927166
Internal energy at 298.15 K (Hartree): -453.918917
Enthalpy at 298.15 K (Hartree): -453.917973
Free energy at 298.15 K (Hartree): -453.961536
Heat capacity at 298.15 K (cal/mol K): 28.803
Atomization energy at 0 K (kcal/mol): -1502.751023092
Atomization energy at 298.15 K (kcal/mol): -1510.906130056
Atomization enthalpy at 298.15 K (kcal/mol): -1519.203054054
Atomization free energy at 298.15 K (kcal/mol): -1400.933295279