Molecule SMILES: COCCc1[nH]ccn1
Rotational constants A, B, C (GHz): 5.97615, 0.69905, 0.64831
Dipole moment mu (Debye): 2.7054
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1724.1895
Zero-point vibrational energy (Hartree): 0.160307
Internal energy at 0 K (Hartree): -419.237378
Internal energy at 298.15 K (Hartree): -419.228232
Enthalpy at 298.15 K (Hartree): -419.227288
Free energy at 298.15 K (Hartree): -419.273326
Heat capacity at 298.15 K (cal/mol K): 32.195
Atomization energy at 0 K (kcal/mol): -1833.402457935
Atomization energy at 298.15 K (kcal/mol): -1844.549527811
Atomization enthalpy at 298.15 K (kcal/mol): -1855.218435829
Atomization free energy at 298.15 K (kcal/mol): -1706.0890394521