Molecule SMILES: CCOC(=N)C#CC=O
Rotational constants A, B, C (GHz): 4.56281, 0.58985, 0.535
Dipole moment mu (Debye): 2.6676
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): -0.0812
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 1997.3302
Zero-point vibrational energy (Hartree): 0.121425
Internal energy at 0 K (Hartree): -437.866129
Internal energy at 298.15 K (Hartree): -437.856062
Enthalpy at 298.15 K (Hartree): -437.855118
Free energy at 298.15 K (Hartree): -437.903467
Heat capacity at 298.15 K (cal/mol K): 33.249
Atomization energy at 0 K (kcal/mol): -1613.053927603
Atomization energy at 298.15 K (kcal/mol): -1620.9574034581
Atomization enthalpy at 298.15 K (kcal/mol): -1629.847323461
Atomization free energy at 298.15 K (kcal/mol): -1506.721272535