Molecule SMILES: COCc1c(nn[nH]1)N
Rotational constants A, B, C (GHz): 3.42669, 1.03181, 0.80591
Dipole moment mu (Debye): 5.0851
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1387.986
Zero-point vibrational energy (Hartree): 0.13682
Internal energy at 0 K (Hartree): -451.307598
Internal energy at 298.15 K (Hartree): -451.298491
Enthalpy at 298.15 K (Hartree): -451.297547
Free energy at 298.15 K (Hartree): -451.342738
Heat capacity at 298.15 K (cal/mol K): 31.791
Atomization energy at 0 K (kcal/mol): -1580.257797227
Atomization energy at 298.15 K (kcal/mol): -1589.6509794481
Atomization enthalpy at 298.15 K (kcal/mol): -1599.1338954561
Atomization free energy at 298.15 K (kcal/mol): -1465.192099406