Molecule SMILES: COCCn1cnnn1
Rotational constants A, B, C (GHz): 3.96387, 0.97045, 0.84336
Dipole moment mu (Debye): 6.5279
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1359.2709
Zero-point vibrational energy (Hartree): 0.136556
Internal energy at 0 K (Hartree): -451.293859
Internal energy at 298.15 K (Hartree): -451.285301
Enthalpy at 298.15 K (Hartree): -451.284357
Free energy at 298.15 K (Hartree): -451.328649
Heat capacity at 298.15 K (cal/mol K): 29.491
Atomization energy at 0 K (kcal/mol): -1571.636451076
Atomization energy at 298.15 K (kcal/mol): -1581.3741357381
Atomization enthalpy at 298.15 K (kcal/mol): -1590.8570517461
Atomization free energy at 298.15 K (kcal/mol): -1456.351125105