Molecule SMILES: Cc1c2c([nH]n1)OCC2
Rotational constants A, B, C (GHz): 3.26467, 1.51188, 1.05449
Dipole moment mu (Debye): 2.3564
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.1996
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1109.9315
Zero-point vibrational energy (Hartree): 0.138522
Internal energy at 0 K (Hartree): -418.025034
Internal energy at 298.15 K (Hartree): -418.01711
Enthalpy at 298.15 K (Hartree): -418.016166
Free energy at 298.15 K (Hartree): -418.057922
Heat capacity at 298.15 K (cal/mol K): 29.24
Atomization energy at 0 K (kcal/mol): -1700.497306753
Atomization energy at 298.15 K (kcal/mol): -1710.634087139
Atomization enthalpy at 298.15 K (kcal/mol): -1720.117003147
Atomization free energy at 298.15 K (kcal/mol): -1584.634672502