Molecule SMILES: CC#CC(=O)COC=N
Rotational constants A, B, C (GHz): 6.6053, 0.61471, 0.57987
Dipole moment mu (Debye): 6.2284
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0628
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 1874.863
Zero-point vibrational energy (Hartree): 0.120779
Internal energy at 0 K (Hartree): -437.865843
Internal energy at 298.15 K (Hartree): -437.855567
Enthalpy at 298.15 K (Hartree): -437.854623
Free energy at 298.15 K (Hartree): -437.904398
Heat capacity at 298.15 K (cal/mol K): 33.571
Atomization energy at 0 K (kcal/mol): -1612.8744600291
Atomization energy at 298.15 K (kcal/mol): -1620.646786503
Atomization enthalpy at 298.15 K (kcal/mol): -1629.5367065061
Atomization free energy at 298.15 K (kcal/mol): -1507.305483414