Molecule SMILES: c1[nH]c2c(n1)OCCC2
Rotational constants A, B, C (GHz): 3.44305, 1.61962, 1.1443
Dipole moment mu (Debye): 4.6207
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.1916
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1032.5203
Zero-point vibrational energy (Hartree): 0.140548
Internal energy at 0 K (Hartree): -418.055484
Internal energy at 298.15 K (Hartree): -418.048621
Enthalpy at 298.15 K (Hartree): -418.047677
Free energy at 298.15 K (Hartree): -418.086638
Heat capacity at 298.15 K (cal/mol K): 27.388
Atomization energy at 0 K (kcal/mol): -1719.604955803
Atomization energy at 298.15 K (kcal/mol): -1730.4075232381
Atomization enthalpy at 298.15 K (kcal/mol): -1739.890439246
Atomization free energy at 298.15 K (kcal/mol): -1602.6542209461