Molecule SMILES: COCc1c([nH]nn1)N
Rotational constants A, B, C (GHz): 3.49362, 1.11019, 0.86413
Dipole moment mu (Debye): 4.6479
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1306.3304
Zero-point vibrational energy (Hartree): 0.137001
Internal energy at 0 K (Hartree): -451.308683
Internal energy at 298.15 K (Hartree): -451.299791
Enthalpy at 298.15 K (Hartree): -451.298847
Free energy at 298.15 K (Hartree): -451.342794
Heat capacity at 298.15 K (cal/mol K): 31.861
Atomization energy at 0 K (kcal/mol): -1580.938644492
Atomization energy at 298.15 K (kcal/mol): -1590.4667411481
Atomization enthalpy at 298.15 K (kcal/mol): -1599.9496571561
Atomization free energy at 298.15 K (kcal/mol): -1465.2272399101