Molecule SMILES: COCCc1c[nH]nn1
Rotational constants A, B, C (GHz): 5.81598, 0.68647, 0.65525
Dipole moment mu (Debye): 3.8533
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1703.2327
Zero-point vibrational energy (Hartree): 0.148331
Internal energy at 0 K (Hartree): -435.255294
Internal energy at 298.15 K (Hartree): -435.246348
Enthalpy at 298.15 K (Hartree): -435.245404
Free energy at 298.15 K (Hartree): -435.290643
Heat capacity at 298.15 K (cal/mol K): 31.098
Atomization energy at 0 K (kcal/mol): -1696.0407378351
Atomization energy at 298.15 K (kcal/mol): -1706.4241292581
Atomization enthalpy at 298.15 K (kcal/mol): -1716.500041271
Atomization free energy at 298.15 K (kcal/mol): -1574.728815428