Molecule SMILES: O=C1CC2(CC1O2)C#C
Rotational constants A, B, C (GHz): 4.23183, 1.23239, 1.11478
Dipole moment mu (Debye): 2.9122
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1068.8736
Zero-point vibrational energy (Hartree): 0.111571
Internal energy at 0 K (Hartree): -420.58011
Internal energy at 298.15 K (Hartree): -420.572709
Enthalpy at 298.15 K (Hartree): -420.571764
Free energy at 298.15 K (Hartree): -420.611896
Heat capacity at 298.15 K (cal/mol K): 29.051
Atomization energy at 0 K (kcal/mol): -1582.5212221901
Atomization energy at 298.15 K (kcal/mol): -1591.2097118041
Atomization enthalpy at 298.15 K (kcal/mol): -1599.506008293
Atomization free energy at 298.15 K (kcal/mol): -1479.6982249591