Molecule SMILES: c1c([nH]cn1)OC2CC2
Rotational constants A, B, C (GHz): 5.3715, 0.97375, 0.86468
Dipole moment mu (Debye): 3.2013
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.1994
LUMO energy (Hartree): 0.0448
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1317.638
Zero-point vibrational energy (Hartree): 0.137441
Internal energy at 0 K (Hartree): -418.013682
Internal energy at 298.15 K (Hartree): -418.005837
Enthalpy at 298.15 K (Hartree): -418.004893
Free energy at 298.15 K (Hartree): -418.046963
Heat capacity at 298.15 K (cal/mol K): 29.506
Atomization energy at 0 K (kcal/mol): -1693.3738245851
Atomization energy at 298.15 K (kcal/mol): -1703.560178182
Atomization enthalpy at 298.15 K (kcal/mol): -1713.04309419
Atomization free energy at 298.15 K (kcal/mol): -1577.757801371