Molecule SMILES: c1cn(nn1)C2COC2
Rotational constants A, B, C (GHz): 4.86609, 1.08639, 1.02077
Dipole moment mu (Debye): 2.8246
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1157.4292
Zero-point vibrational energy (Hartree): 0.12643
Internal energy at 0 K (Hartree): -434.033255
Internal energy at 298.15 K (Hartree): -434.025893
Enthalpy at 298.15 K (Hartree): -434.024949
Free energy at 298.15 K (Hartree): -434.066835
Heat capacity at 298.15 K (cal/mol K): 26.36
Atomization energy at 0 K (kcal/mol): -1557.051886898
Atomization energy at 298.15 K (kcal/mol): -1566.6521470891
Atomization enthalpy at 298.15 K (kcal/mol): -1575.542067092
Atomization free energy at 298.15 K (kcal/mol): -1448.000862842