Molecule SMILES: COCc1c(c[nH]n1)N
Rotational constants A, B, C (GHz): 3.36338, 1.10999, 0.86768
Dipole moment mu (Debye): 1.3867
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.1902
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1327.1415
Zero-point vibrational energy (Hartree): 0.149068
Internal energy at 0 K (Hartree): -435.267789
Internal energy at 298.15 K (Hartree): -435.258745
Enthalpy at 298.15 K (Hartree): -435.257801
Free energy at 298.15 K (Hartree): -435.30179
Heat capacity at 298.15 K (cal/mol K): 33.035
Atomization energy at 0 K (kcal/mol): -1703.88146279
Atomization energy at 298.15 K (kcal/mol): -1714.203358331
Atomization enthalpy at 298.15 K (kcal/mol): -1724.279270344
Atomization free energy at 298.15 K (kcal/mol): -1581.7236582511