Molecule SMILES: c1c2c(c[nH]1)OCCC2
Rotational constants A, B, C (GHz): 3.43294, 1.54506, 1.10565
Dipole moment mu (Debye): 1.5992
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.1824
LUMO energy (Hartree): 0.0479
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1075.4495
Zero-point vibrational energy (Hartree): 0.151567
Internal energy at 0 K (Hartree): -401.991516
Internal energy at 298.15 K (Hartree): -401.984327
Enthalpy at 298.15 K (Hartree): -401.983383
Free energy at 298.15 K (Hartree): -402.022892
Heat capacity at 298.15 K (cal/mol K): 29.13
Atomization energy at 0 K (kcal/mol): -1828.068631435
Atomization energy at 298.15 K (kcal/mol): -1839.555811189
Atomization enthalpy at 298.15 K (kcal/mol): -1849.631723202
Atomization free energy at 298.15 K (kcal/mol): -1704.879829609