Molecule SMILES: OC1(CC2CC1O2)C#C
Rotational constants A, B, C (GHz): 2.95485, 1.54399, 1.32316
Dipole moment mu (Debye): 2.6643
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 999.0026
Zero-point vibrational energy (Hartree): 0.13511
Internal energy at 0 K (Hartree): -421.760603
Internal energy at 298.15 K (Hartree): -421.752704
Enthalpy at 298.15 K (Hartree): -421.75176
Free energy at 298.15 K (Hartree): -421.792612
Heat capacity at 298.15 K (cal/mol K): 31.385
Atomization energy at 0 K (kcal/mol): -1695.4395842131
Atomization energy at 298.15 K (kcal/mol): -1705.592679833
Atomization enthalpy at 298.15 K (kcal/mol): -1715.075595841
Atomization free energy at 298.15 K (kcal/mol): -1579.385559717