Molecule SMILES: CCOCC(=NO)C#C
Rotational constants A, B, C (GHz): 3.3227, 0.76997, 0.63252
Dipole moment mu (Debye): 1.1883
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1741.9292
Zero-point vibrational energy (Hartree): 0.143121
Internal energy at 0 K (Hartree): -438.995162
Internal energy at 298.15 K (Hartree): -438.984597
Enthalpy at 298.15 K (Hartree): -438.983653
Free energy at 298.15 K (Hartree): -439.031996
Heat capacity at 298.15 K (cal/mol K): 36.621
Atomization energy at 0 K (kcal/mol): -1693.680676486
Atomization energy at 298.15 K (kcal/mol): -1703.048758347
Atomization enthalpy at 298.15 K (kcal/mol): -1713.12467036
Atomization free energy at 298.15 K (kcal/mol): -1573.66079511