Molecule SMILES: c1c(nn[nH]1)C2COC2
Rotational constants A, B, C (GHz): 5.02229, 0.98256, 0.93389
Dipole moment mu (Debye): 3.2994
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1237.7847
Zero-point vibrational energy (Hartree): 0.126677
Internal energy at 0 K (Hartree): -434.037882
Internal energy at 298.15 K (Hartree): -434.030383
Enthalpy at 298.15 K (Hartree): -434.029438
Free energy at 298.15 K (Hartree): -434.07174
Heat capacity at 298.15 K (cal/mol K): 26.802
Atomization energy at 0 K (kcal/mol): -1559.9553710411
Atomization energy at 298.15 K (kcal/mol): -1569.469662499
Atomization enthalpy at 298.15 K (kcal/mol): -1578.358954993
Atomization free energy at 298.15 K (kcal/mol): -1451.0787944871