Molecule SMILES: CC#CC(=N)OC=O
Rotational constants A, B, C (GHz): 2.90804, 1.26622, 0.88702
Dipole moment mu (Debye): 3.8166
Isotropic polarizability alpha (Bohr^3): 68.24
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1224.0258
Zero-point vibrational energy (Hartree): 0.092483
Internal energy at 0 K (Hartree): -398.598219
Internal energy at 298.15 K (Hartree): -398.589296
Enthalpy at 298.15 K (Hartree): -398.588352
Free energy at 298.15 K (Hartree): -398.634814
Heat capacity at 298.15 K (cal/mol K): 28.586
Atomization energy at 0 K (kcal/mol): -1349.128662275
Atomization energy at 298.15 K (kcal/mol): -1355.083722685
Atomization enthalpy at 298.15 K (kcal/mol): -1362.195282182
Atomization free energy at 298.15 K (kcal/mol): -1264.8278481971