Molecule SMILES: COCCc1cnc[nH]1
Rotational constants A, B, C (GHz): 5.70433, 0.67865, 0.65107
Dipole moment mu (Debye): 3.6871
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1734.1235
Zero-point vibrational energy (Hartree): 0.160389
Internal energy at 0 K (Hartree): -419.234815
Internal energy at 298.15 K (Hartree): -419.225695
Enthalpy at 298.15 K (Hartree): -419.224751
Free energy at 298.15 K (Hartree): -419.270175
Heat capacity at 298.15 K (cal/mol K): 32.113
Atomization energy at 0 K (kcal/mol): -1831.7941523681
Atomization energy at 298.15 K (kcal/mol): -1842.9575374781
Atomization enthalpy at 298.15 K (kcal/mol): -1853.626445496
Atomization free energy at 298.15 K (kcal/mol): -1704.1117585931