Molecule SMILES: COCc1c(n[nH]n1)N
Rotational constants A, B, C (GHz): 3.468, 1.11468, 0.87495
Dipole moment mu (Debye): 1.4651
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1299.7267
Zero-point vibrational energy (Hartree): 0.137617
Internal energy at 0 K (Hartree): -451.317326
Internal energy at 298.15 K (Hartree): -451.308486
Enthalpy at 298.15 K (Hartree): -451.307542
Free energy at 298.15 K (Hartree): -451.351258
Heat capacity at 298.15 K (cal/mol K): 31.783
Atomization energy at 0 K (kcal/mol): -1586.362204779
Atomization energy at 298.15 K (kcal/mol): -1595.9229319031
Atomization enthalpy at 298.15 K (kcal/mol): -1605.4058479111
Atomization free energy at 298.15 K (kcal/mol): -1470.538476086