Molecule SMILES: OCC(C#C)C(=O)C#N
Rotational constants A, B, C (GHz): 2.45702, 1.1974, 0.87475
Dipole moment mu (Debye): 2.7253
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2841
LUMO energy (Hartree): -0.0988
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1258.9569
Zero-point vibrational energy (Hartree): 0.097465
Internal energy at 0 K (Hartree): -436.655392
Internal energy at 298.15 K (Hartree): -436.645798
Enthalpy at 298.15 K (Hartree): -436.644854
Free energy at 298.15 K (Hartree): -436.690949
Heat capacity at 298.15 K (cal/mol K): 32.912
Atomization energy at 0 K (kcal/mol): -1481.1571833841
Atomization energy at 298.15 K (kcal/mol): -1487.580365508
Atomization enthalpy at 298.15 K (kcal/mol): -1495.284293501
Atomization free energy at 298.15 K (kcal/mol): -1387.077896559