Molecule SMILES: O=C1CC(O1)C#C
Rotational constants A, B, C (GHz): 8.25538, 1.68472, 1.59494
Dipole moment mu (Debye): 3.8907
Isotropic polarizability alpha (Bohr^3): 53.22
HOMO energy (Hartree): -0.2784
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 741.7742
Zero-point vibrational energy (Hartree): 0.077382
Internal energy at 0 K (Hartree): -343.240623
Internal energy at 298.15 K (Hartree): -343.23439
Enthalpy at 298.15 K (Hartree): -343.233446
Free energy at 298.15 K (Hartree): -343.270891
Heat capacity at 298.15 K (cal/mol K): 22.38
Atomization energy at 0 K (kcal/mol): -1177.5287961171
Atomization energy at 298.15 K (kcal/mol): -1183.3947502491
Atomization enthalpy at 298.15 K (kcal/mol): -1189.320945245
Atomization free energy at 298.15 K (kcal/mol): -1105.3784388061