Molecule SMILES: CC#CC1C(O)C1O
Rotational constants A, B, C (GHz): 3.61787, 1.22103, 1.16637
Dipole moment mu (Debye): 2.0181
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1111.2394
Zero-point vibrational energy (Hartree): 0.128238
Internal energy at 0 K (Hartree): -383.691571
Internal energy at 298.15 K (Hartree): -383.682641
Enthalpy at 298.15 K (Hartree): -383.681696
Free energy at 298.15 K (Hartree): -383.726052
Heat capacity at 298.15 K (cal/mol K): 31.497
Atomization energy at 0 K (kcal/mol): -1555.9694338731
Atomization energy at 298.15 K (kcal/mol): -1564.5863874611
Atomization enthalpy at 298.15 K (kcal/mol): -1573.476307464
Atomization free energy at 298.15 K (kcal/mol): -1450.59373003