Molecule SMILES: CC#CC1OC1CO
Rotational constants A, B, C (GHz): 3.94882, 1.01902, 0.87671
Dipole moment mu (Debye): 2.4173
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1317.4035
Zero-point vibrational energy (Hartree): 0.128067
Internal energy at 0 K (Hartree): -383.686499
Internal energy at 298.15 K (Hartree): -383.677363
Enthalpy at 298.15 K (Hartree): -383.676418
Free energy at 298.15 K (Hartree): -383.721999
Heat capacity at 298.15 K (cal/mol K): 30.965
Atomization energy at 0 K (kcal/mol): -1552.7867082251
Atomization energy at 298.15 K (kcal/mol): -1561.2743949591
Atomization enthalpy at 298.15 K (kcal/mol): -1570.164314962
Atomization free energy at 298.15 K (kcal/mol): -1448.050436053