Molecule SMILES: C#CCN=COC=O
Rotational constants A, B, C (GHz): 8.24468, 0.85754, 0.7836
Dipole moment mu (Debye): 3.7404
Isotropic polarizability alpha (Bohr^3): 63.92
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1335.4549
Zero-point vibrational energy (Hartree): 0.092443
Internal energy at 0 K (Hartree): -398.577922
Internal energy at 298.15 K (Hartree): -398.56949
Enthalpy at 298.15 K (Hartree): -398.568546
Free energy at 298.15 K (Hartree): -398.611774
Heat capacity at 298.15 K (cal/mol K): 28.274
Atomization energy at 0 K (kcal/mol): -1336.392112102
Atomization energy at 298.15 K (kcal/mol): -1342.655279431
Atomization enthalpy at 298.15 K (kcal/mol): -1349.766838928
Atomization free energy at 298.15 K (kcal/mol): -1250.370040837