Molecule SMILES: CC(=N)OC(C=O)C#C
Rotational constants A, B, C (GHz): 2.50896, 1.16344, 0.95057
Dipole moment mu (Debye): 1.7107
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1277.8826
Zero-point vibrational energy (Hartree): 0.119828
Internal energy at 0 K (Hartree): -437.859851
Internal energy at 298.15 K (Hartree): -437.849969
Enthalpy at 298.15 K (Hartree): -437.849025
Free energy at 298.15 K (Hartree): -437.895595
Heat capacity at 298.15 K (cal/mol K): 34.182
Atomization energy at 0 K (kcal/mol): -1609.114426101
Atomization energy at 298.15 K (kcal/mol): -1617.133991121
Atomization enthalpy at 298.15 K (kcal/mol): -1626.023911124
Atomization free energy at 298.15 K (kcal/mol): -1501.781521687