Molecule SMILES: c1cc-2cnocc2c1
Rotational constants A, B, C (GHz): 4.05007, 1.61977, 1.15703
Dipole moment mu (Debye): 1.8401
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): -0.0608
HOMO-LUMO gap (Hartree): 0.1536
Electronic spatial extent r2 (Bohr^2): 969.1244
Zero-point vibrational energy (Hartree): 0.1039
Internal energy at 0 K (Hartree): -399.555025
Internal energy at 298.15 K (Hartree): -399.548954
Enthalpy at 298.15 K (Hartree): -399.54801
Free energy at 298.15 K (Hartree): -399.585338
Heat capacity at 298.15 K (cal/mol K): 24.596
Atomization energy at 0 K (kcal/mol): -1554.8518403441
Atomization energy at 298.15 K (kcal/mol): -1563.486364184
Atomization enthalpy at 298.15 K (kcal/mol): -1571.190292177
Atomization free energy at 298.15 K (kcal/mol): -1457.7379199951