Molecule SMILES: CCC#CC1C(O)C1O
Rotational constants A, B, C (GHz): 2.88382, 0.84726, 0.82143
Dipole moment mu (Debye): 1.9226
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1538.23
Zero-point vibrational energy (Hartree): 0.156993
Internal energy at 0 K (Hartree): -422.979518
Internal energy at 298.15 K (Hartree): -422.969408
Enthalpy at 298.15 K (Hartree): -422.968464
Free energy at 298.15 K (Hartree): -423.016444
Heat capacity at 298.15 K (cal/mol K): 36.209
Atomization energy at 0 K (kcal/mol): -1832.4680970341
Atomization energy at 298.15 K (kcal/mol): -1843.0108757431
Atomization enthalpy at 298.15 K (kcal/mol): -1853.679783761
Atomization free energy at 298.15 K (kcal/mol): -1706.1285725191