Molecule SMILES: COCc1[nH]nc(n1)N
Rotational constants A, B, C (GHz): 6.67813, 0.8106, 0.73018
Dipole moment mu (Debye): 2.7143
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1523.0863
Zero-point vibrational energy (Hartree): 0.13743
Internal energy at 0 K (Hartree): -451.343569
Internal energy at 298.15 K (Hartree): -451.334555
Enthalpy at 298.15 K (Hartree): -451.33361
Free energy at 298.15 K (Hartree): -451.378344
Heat capacity at 298.15 K (cal/mol K): 31.84
Atomization energy at 0 K (kcal/mol): -1602.829923466
Atomization energy at 298.15 K (kcal/mol): -1612.2814640241
Atomization enthalpy at 298.15 K (kcal/mol): -1621.7637525231
Atomization free energy at 298.15 K (kcal/mol): -1487.53518486