Molecule SMILES: c1c2c(n[nH]1)OCCO2
Rotational constants A, B, C (GHz): 3.578, 1.67528, 1.17773
Dipole moment mu (Debye): 2.015
Isotropic polarizability alpha (Bohr^3): 66.87
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 976.389
Zero-point vibrational energy (Hartree): 0.116339
Internal energy at 0 K (Hartree): -453.949986
Internal energy at 298.15 K (Hartree): -453.943304
Enthalpy at 298.15 K (Hartree): -453.94236
Free energy at 298.15 K (Hartree): -453.980976
Heat capacity at 298.15 K (cal/mol K): 26.256
Atomization energy at 0 K (kcal/mol): -1517.070778472
Atomization energy at 298.15 K (kcal/mol): -1526.209192039
Atomization enthalpy at 298.15 K (kcal/mol): -1534.506116037
Atomization free energy at 298.15 K (kcal/mol): -1413.132070239