Molecule SMILES: O=C1C2CC1(CC#C)O2
Rotational constants A, B, C (GHz): 2.87986, 1.35593, 1.13018
Dipole moment mu (Debye): 2.8799
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1091.3383
Zero-point vibrational energy (Hartree): 0.109758
Internal energy at 0 K (Hartree): -420.53097
Internal energy at 298.15 K (Hartree): -420.522781
Enthalpy at 298.15 K (Hartree): -420.521837
Free energy at 298.15 K (Hartree): -420.564275
Heat capacity at 298.15 K (cal/mol K): 30.345
Atomization energy at 0 K (kcal/mol): -1551.6854299301
Atomization energy at 298.15 K (kcal/mol): -1559.879442452
Atomization enthalpy at 298.15 K (kcal/mol): -1568.17636645
Atomization free energy at 298.15 K (kcal/mol): -1449.81561887