Molecule SMILES: O=CC1(C#C)C2CC1O2
Rotational constants A, B, C (GHz): 2.17119, 1.96851, 1.17996
Dipole moment mu (Debye): 1.2013
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1013.6804
Zero-point vibrational energy (Hartree): 0.109685
Internal energy at 0 K (Hartree): -420.514368
Internal energy at 298.15 K (Hartree): -420.506379
Enthalpy at 298.15 K (Hartree): -420.505434
Free energy at 298.15 K (Hartree): -420.547038
Heat capacity at 298.15 K (cal/mol K): 30.037
Atomization energy at 0 K (kcal/mol): -1541.2675255121
Atomization energy at 298.15 K (kcal/mol): -1549.5870398341
Atomization enthalpy at 298.15 K (kcal/mol): -1557.883336323
Atomization free energy at 298.15 K (kcal/mol): -1438.999246237