Molecule SMILES: CC1(CO1)C(O)C#C
Rotational constants A, B, C (GHz): 3.16779, 1.78419, 1.35069
Dipole moment mu (Debye): 1.7548
Isotropic polarizability alpha (Bohr^3): 65.79
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 932.2422
Zero-point vibrational energy (Hartree): 0.12756
Internal energy at 0 K (Hartree): -383.680973
Internal energy at 298.15 K (Hartree): -383.672497
Enthalpy at 298.15 K (Hartree): -383.671553
Free energy at 298.15 K (Hartree): -383.713621
Heat capacity at 298.15 K (cal/mol K): 31.598
Atomization energy at 0 K (kcal/mol): -1549.3190934911
Atomization energy at 298.15 K (kcal/mol): -1558.220936165
Atomization enthalpy at 298.15 K (kcal/mol): -1567.1114836771
Atomization free energy at 298.15 K (kcal/mol): -1442.793165651