Molecule SMILES: COCCc1[nH]ncn1
Rotational constants A, B, C (GHz): 6.14413, 0.69451, 0.65184
Dipole moment mu (Debye): 2.3519
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1697.7968
Zero-point vibrational energy (Hartree): 0.149197
Internal energy at 0 K (Hartree): -435.283151
Internal energy at 298.15 K (Hartree): -435.274242
Enthalpy at 298.15 K (Hartree): -435.273298
Free energy at 298.15 K (Hartree): -435.318584
Heat capacity at 298.15 K (cal/mol K): 30.74
Atomization energy at 0 K (kcal/mol): -1713.521256048
Atomization energy at 298.15 K (kcal/mol): -1723.927865304
Atomization enthalpy at 298.15 K (kcal/mol): -1734.003777317
Atomization free energy at 298.15 K (kcal/mol): -1592.2620443971