Molecule SMILES: CC#CC1C2OC2C1O
Rotational constants A, B, C (GHz): 3.13024, 1.05896, 0.94334
Dipole moment mu (Debye): 1.5598
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0438
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1307.7073
Zero-point vibrational energy (Hartree): 0.133933
Internal energy at 0 K (Hartree): -421.756995
Internal energy at 298.15 K (Hartree): -421.747894
Enthalpy at 298.15 K (Hartree): -421.74695
Free energy at 298.15 K (Hartree): -421.792529
Heat capacity at 298.15 K (cal/mol K): 32.364
Atomization energy at 0 K (kcal/mol): -1693.1755317411
Atomization energy at 298.15 K (kcal/mol): -1702.574361543
Atomization enthalpy at 298.15 K (kcal/mol): -1712.0572775511
Atomization free energy at 298.15 K (kcal/mol): -1579.3334764701