Molecule SMILES: C(CC#CCO)C=O
Rotational constants A, B, C (GHz): 9.14339, 0.56031, 0.55029
Dipole moment mu (Debye): 1.4912
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1916.8423
Zero-point vibrational energy (Hartree): 0.127458
Internal energy at 0 K (Hartree): -383.711924
Internal energy at 298.15 K (Hartree): -383.702287
Enthalpy at 298.15 K (Hartree): -383.701343
Free energy at 298.15 K (Hartree): -383.749075
Heat capacity at 298.15 K (cal/mol K): 31.444
Atomization energy at 0 K (kcal/mol): -1568.7411245501
Atomization energy at 298.15 K (kcal/mol): -1576.9144292751
Atomization enthalpy at 298.15 K (kcal/mol): -1585.804976787
Atomization free energy at 298.15 K (kcal/mol): -1465.040869737