Molecule SMILES: COCc1cc(oc1)N
Rotational constants A, B, C (GHz): 6.64005, 0.75677, 0.68577
Dipole moment mu (Debye): 1.9644
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.1815
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1621.0239
Zero-point vibrational energy (Hartree): 0.147
Internal energy at 0 K (Hartree): -439.09578
Internal energy at 298.15 K (Hartree): -439.08639
Enthalpy at 298.15 K (Hartree): -439.085445
Free energy at 298.15 K (Hartree): -439.130862
Heat capacity at 298.15 K (cal/mol K): 33.363
Atomization energy at 0 K (kcal/mol): -1756.8193770481
Atomization energy at 298.15 K (kcal/mol): -1766.924781984
Atomization enthalpy at 298.15 K (kcal/mol): -1777.000066488
Atomization free energy at 298.15 K (kcal/mol): -1635.7000999041