Molecule SMILES: COCc1cc(co1)N
Rotational constants A, B, C (GHz): 4.55698, 0.83502, 0.71274
Dipole moment mu (Debye): 1.0995
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.1876
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1570.8402
Zero-point vibrational energy (Hartree): 0.147174
Internal energy at 0 K (Hartree): -439.09085
Internal energy at 298.15 K (Hartree): -439.081523
Enthalpy at 298.15 K (Hartree): -439.080579
Free energy at 298.15 K (Hartree): -439.126085
Heat capacity at 298.15 K (cal/mol K): 33.262
Atomization energy at 0 K (kcal/mol): -1753.7257576781
Atomization energy at 298.15 K (kcal/mol): -1763.870695681
Atomization enthalpy at 298.15 K (kcal/mol): -1773.946607694
Atomization free energy at 298.15 K (kcal/mol): -1632.7024894111