Molecule SMILES: OC1C2(O)CC1(C2)C#C
Rotational constants A, B, C (GHz): 3.0788, 1.2922, 1.07464
Dipole moment mu (Debye): 2.6228
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0429
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1131.4897
Zero-point vibrational energy (Hartree): 0.133753
Internal energy at 0 K (Hartree): -421.739247
Internal energy at 298.15 K (Hartree): -421.730537
Enthalpy at 298.15 K (Hartree): -421.729593
Free energy at 298.15 K (Hartree): -421.772087
Heat capacity at 298.15 K (cal/mol K): 33.907
Atomization energy at 0 K (kcal/mol): -1682.038502009
Atomization energy at 298.15 K (kcal/mol): -1691.68268783
Atomization enthalpy at 298.15 K (kcal/mol): -1701.165603838
Atomization free energy at 298.15 K (kcal/mol): -1566.505937492