Molecule SMILES: N=C1COCCOCO1
Rotational constants A, B, C (GHz): 2.45573, 1.59382, 1.09893
Dipole moment mu (Debye): 2.7383
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1102.5224
Zero-point vibrational energy (Hartree): 0.149251
Internal energy at 0 K (Hartree): -476.203547
Internal energy at 298.15 K (Hartree): -476.195485
Enthalpy at 298.15 K (Hartree): -476.194541
Free energy at 298.15 K (Hartree): -476.236577
Heat capacity at 298.15 K (cal/mol K): 30.282
Atomization energy at 0 K (kcal/mol): -1687.7682866881
Atomization energy at 298.15 K (kcal/mol): -1698.7063960671
Atomization enthalpy at 298.15 K (kcal/mol): -1708.78230808
Atomization free energy at 298.15 K (kcal/mol): -1565.105337404