Molecule SMILES: c1c(nc[nH]1)OCCO
Rotational constants A, B, C (GHz): 5.49377, 0.80889, 0.73675
Dipole moment mu (Debye): 4.1111
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1499.5877
Zero-point vibrational energy (Hartree): 0.137232
Internal energy at 0 K (Hartree): -455.166298
Internal energy at 298.15 K (Hartree): -455.157761
Enthalpy at 298.15 K (Hartree): -455.156817
Free energy at 298.15 K (Hartree): -455.200778
Heat capacity at 298.15 K (cal/mol K): 30.949
Atomization energy at 0 K (kcal/mol): -1652.4658853661
Atomization energy at 298.15 K (kcal/mol): -1662.217375226
Atomization enthalpy at 298.15 K (kcal/mol): -1671.700291234
Atomization free energy at 298.15 K (kcal/mol): -1537.3462217711