Molecule SMILES: c1c(oc(n1)N)CCO
Rotational constants A, B, C (GHz): 4.45924, 0.82453, 0.72769
Dipole moment mu (Debye): 2.0321
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.202
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1515.2986
Zero-point vibrational energy (Hartree): 0.136694
Internal energy at 0 K (Hartree): -455.17687
Internal energy at 298.15 K (Hartree): -455.16792
Enthalpy at 298.15 K (Hartree): -455.166976
Free energy at 298.15 K (Hartree): -455.211274
Heat capacity at 298.15 K (cal/mol K): 32.276
Atomization energy at 0 K (kcal/mol): -1659.099910514
Atomization energy at 298.15 K (kcal/mol): -1668.592239157
Atomization enthalpy at 298.15 K (kcal/mol): -1678.075155165
Atomization free energy at 298.15 K (kcal/mol): -1543.932556235