Molecule SMILES: c1c(onc1O)CCO
Rotational constants A, B, C (GHz): 6.02454, 0.74692, 0.69893
Dipole moment mu (Debye): 1.6168
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1550.5063
Zero-point vibrational energy (Hartree): 0.12396
Internal energy at 0 K (Hartree): -475.016641
Internal energy at 298.15 K (Hartree): -475.007978
Enthalpy at 298.15 K (Hartree): -475.007034
Free energy at 298.15 K (Hartree): -475.051013
Heat capacity at 298.15 K (cal/mol K): 31.036
Atomization energy at 0 K (kcal/mol): -1570.8257094481
Atomization energy at 298.15 K (kcal/mol): -1579.60958043
Atomization enthalpy at 298.15 K (kcal/mol): -1588.499500433
Atomization free energy at 298.15 K (kcal/mol): -1462.3758390141