Molecule SMILES: c1c(nco1)OCCO
Rotational constants A, B, C (GHz): 5.60691, 0.80191, 0.73304
Dipole moment mu (Debye): 1.5514
Isotropic polarizability alpha (Bohr^3): 67.3
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1485.5425
Zero-point vibrational energy (Hartree): 0.124679
Internal energy at 0 K (Hartree): -475.033293
Internal energy at 298.15 K (Hartree): -475.024961
Enthalpy at 298.15 K (Hartree): -475.024017
Free energy at 298.15 K (Hartree): -475.067808
Heat capacity at 298.15 K (cal/mol K): 29.594
Atomization energy at 0 K (kcal/mol): -1581.2749893161
Atomization energy at 298.15 K (kcal/mol): -1590.2665657771
Atomization enthalpy at 298.15 K (kcal/mol): -1599.1564857801
Atomization free energy at 298.15 K (kcal/mol): -1472.9148526691