Molecule SMILES: N=C1COCOCCO1
Rotational constants A, B, C (GHz): 2.32067, 1.68999, 1.15612
Dipole moment mu (Debye): 4.3064
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1078.7032
Zero-point vibrational energy (Hartree): 0.149453
Internal energy at 0 K (Hartree): -476.205929
Internal energy at 298.15 K (Hartree): -476.197981
Enthalpy at 298.15 K (Hartree): -476.197037
Free energy at 298.15 K (Hartree): -476.238844
Heat capacity at 298.15 K (cal/mol K): 30.054
Atomization energy at 0 K (kcal/mol): -1689.2630131261
Atomization energy at 298.15 K (kcal/mol): -1700.272658531
Atomization enthalpy at 298.15 K (kcal/mol): -1710.348570544
Atomization free energy at 298.15 K (kcal/mol): -1566.527900307