Molecule SMILES: OC1(CC1(O)C#C)C#C
Rotational constants A, B, C (GHz): 2.06462, 1.69503, 1.10064
Dipole moment mu (Debye): 2.1917
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1095.8312
Zero-point vibrational energy (Hartree): 0.106783
Internal energy at 0 K (Hartree): -420.520601
Internal energy at 298.15 K (Hartree): -420.510838
Enthalpy at 298.15 K (Hartree): -420.509893
Free energy at 298.15 K (Hartree): -420.554563
Heat capacity at 298.15 K (cal/mol K): 36.302
Atomization energy at 0 K (kcal/mol): -1545.1787891091
Atomization energy at 298.15 K (kcal/mol): -1552.385102465
Atomization enthalpy at 298.15 K (kcal/mol): -1560.681398954
Atomization free energy at 298.15 K (kcal/mol): -1443.721251462