Molecule SMILES: c1c([nH]c(n1)CCO)O
Rotational constants A, B, C (GHz): 4.70869, 0.78092, 0.70837
Dipole moment mu (Debye): 1.9885
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.1969
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1548.6972
Zero-point vibrational energy (Hartree): 0.136487
Internal energy at 0 K (Hartree): -455.173925
Internal energy at 298.15 K (Hartree): -455.164826
Enthalpy at 298.15 K (Hartree): -455.163882
Free energy at 298.15 K (Hartree): -455.208816
Heat capacity at 298.15 K (cal/mol K): 32.716
Atomization energy at 0 K (kcal/mol): -1657.2518965091
Atomization energy at 298.15 K (kcal/mol): -1666.6507263111
Atomization enthalpy at 298.15 K (kcal/mol): -1676.1336423191
Atomization free energy at 298.15 K (kcal/mol): -1542.390139113