Molecule SMILES: N=COCC1OCCO1
Rotational constants A, B, C (GHz): 2.61381, 1.37023, 1.16785
Dipole moment mu (Debye): 2.4358
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1116.906
Zero-point vibrational energy (Hartree): 0.148035
Internal energy at 0 K (Hartree): -476.212366
Internal energy at 298.15 K (Hartree): -476.203737
Enthalpy at 298.15 K (Hartree): -476.202793
Free energy at 298.15 K (Hartree): -476.246908
Heat capacity at 298.15 K (cal/mol K): 30.522
Atomization energy at 0 K (kcal/mol): -1693.302288559
Atomization energy at 298.15 K (kcal/mol): -1703.884600335
Atomization enthalpy at 298.15 K (kcal/mol): -1713.960512348
Atomization free energy at 298.15 K (kcal/mol): -1571.5881328831