Molecule SMILES: CC(C)C(C#C)(C#C)O
Rotational constants A, B, C (GHz): 1.81635, 1.45903, 1.25863
Dipole moment mu (Debye): 1.0355
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1177.6793
Zero-point vibrational energy (Hartree): 0.153791
Internal energy at 0 K (Hartree): -385.817241
Internal energy at 298.15 K (Hartree): -385.806469
Enthalpy at 298.15 K (Hartree): -385.805525
Free energy at 298.15 K (Hartree): -385.852187
Heat capacity at 298.15 K (cal/mol K): 40.111
Atomization energy at 0 K (kcal/mol): -1867.3136718041
Atomization energy at 298.15 K (kcal/mol): -1877.441667064
Atomization enthalpy at 298.15 K (kcal/mol): -1888.110575082
Atomization free energy at 298.15 K (kcal/mol): -1739.9877031411