Molecule SMILES: COCCc1nc[nH]n1
Rotational constants A, B, C (GHz): 5.89666, 0.70103, 0.66495
Dipole moment mu (Debye): 3.0035
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1682.4203
Zero-point vibrational energy (Hartree): 0.149025
Internal energy at 0 K (Hartree): -435.282661
Internal energy at 298.15 K (Hartree): -435.27377
Enthalpy at 298.15 K (Hartree): -435.272825
Free energy at 298.15 K (Hartree): -435.317905
Heat capacity at 298.15 K (cal/mol K): 30.846
Atomization energy at 0 K (kcal/mol): -1713.2137766381
Atomization energy at 298.15 K (kcal/mol): -1723.6316810561
Atomization enthalpy at 298.15 K (kcal/mol): -1733.70696556
Atomization free energy at 298.15 K (kcal/mol): -1591.8359657861