Molecule SMILES: CC#CC(=O)OC=NC
Rotational constants A, B, C (GHz): 5.36698, 0.60551, 0.54782
Dipole moment mu (Debye): 1.793
Isotropic polarizability alpha (Bohr^3): 84.37
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0523
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 2000.3552
Zero-point vibrational energy (Hartree): 0.12051
Internal energy at 0 K (Hartree): -437.887616
Internal energy at 298.15 K (Hartree): -437.877243
Enthalpy at 298.15 K (Hartree): -437.876299
Free energy at 298.15 K (Hartree): -437.925665
Heat capacity at 298.15 K (cal/mol K): 33.797
Atomization energy at 0 K (kcal/mol): -1626.537213486
Atomization energy at 298.15 K (kcal/mol): -1634.248671587
Atomization enthalpy at 298.15 K (kcal/mol): -1643.13859159
Atomization free energy at 298.15 K (kcal/mol): -1520.650717317