Molecule SMILES: CCC#CC(C)(O)C#C
Rotational constants A, B, C (GHz): 2.55437, 0.82976, 0.72356
Dipole moment mu (Debye): 1.8095
Isotropic polarizability alpha (Bohr^3): 87.19
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1674.109
Zero-point vibrational energy (Hartree): 0.154621
Internal energy at 0 K (Hartree): -385.827696
Internal energy at 298.15 K (Hartree): -385.81664
Enthalpy at 298.15 K (Hartree): -385.815696
Free energy at 298.15 K (Hartree): -385.864811
Heat capacity at 298.15 K (cal/mol K): 39.375
Atomization energy at 0 K (kcal/mol): -1873.8742783991
Atomization energy at 298.15 K (kcal/mol): -1883.8240611031
Atomization enthalpy at 298.15 K (kcal/mol): -1894.492969121
Atomization free energy at 298.15 K (kcal/mol): -1747.909376757