Molecule SMILES: N=COCC1(CO1)C#C
Rotational constants A, B, C (GHz): 2.50232, 1.16248, 0.96705
Dipole moment mu (Debye): 3.8294
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1256.05
Zero-point vibrational energy (Hartree): 0.121398
Internal energy at 0 K (Hartree): -437.812687
Internal energy at 298.15 K (Hartree): -437.80349
Enthalpy at 298.15 K (Hartree): -437.802546
Free energy at 298.15 K (Hartree): -437.847621
Heat capacity at 298.15 K (cal/mol K): 32.656
Atomization energy at 0 K (kcal/mol): -1579.518591625
Atomization energy at 298.15 K (kcal/mol): -1587.9680003101
Atomization enthalpy at 298.15 K (kcal/mol): -1596.857920313
Atomization free energy at 298.15 K (kcal/mol): -1471.677404921