Molecule SMILES: c1c(nc[nH]1)OC2CC2
Rotational constants A, B, C (GHz): 5.40115, 0.97079, 0.87891
Dipole moment mu (Debye): 2.7226
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.1954
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1315.0462
Zero-point vibrational energy (Hartree): 0.137355
Internal energy at 0 K (Hartree): -418.017391
Internal energy at 298.15 K (Hartree): -418.009517
Enthalpy at 298.15 K (Hartree): -418.008573
Free energy at 298.15 K (Hartree): -418.050948
Heat capacity at 298.15 K (cal/mol K): 29.613
Atomization energy at 0 K (kcal/mol): -1695.701255466
Atomization energy at 298.15 K (kcal/mol): -1705.869411302
Atomization enthalpy at 298.15 K (kcal/mol): -1715.35232731
Atomization free energy at 298.15 K (kcal/mol): -1580.258424736