Molecule SMILES: c1nc2c(o1)OCCC2
Rotational constants A, B, C (GHz): 3.47199, 1.64097, 1.15727
Dipole moment mu (Debye): 2.2097
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1009.6139
Zero-point vibrational energy (Hartree): 0.127976
Internal energy at 0 K (Hartree): -437.924606
Internal energy at 298.15 K (Hartree): -437.917989
Enthalpy at 298.15 K (Hartree): -437.917044
Free energy at 298.15 K (Hartree): -437.955638
Heat capacity at 298.15 K (cal/mol K): 26.124
Atomization energy at 0 K (kcal/mol): -1649.7487713961
Atomization energy at 298.15 K (kcal/mol): -1659.8171533011
Atomization enthalpy at 298.15 K (kcal/mol): -1668.706445795
Atomization free energy at 298.15 K (kcal/mol): -1539.4590445741