Molecule SMILES: CC1(CO1)C#CCO
Rotational constants A, B, C (GHz): 4.82854, 0.89774, 0.8226
Dipole moment mu (Debye): 0.9042
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1389.0234
Zero-point vibrational energy (Hartree): 0.127787
Internal energy at 0 K (Hartree): -383.681887
Internal energy at 298.15 K (Hartree): -383.672827
Enthalpy at 298.15 K (Hartree): -383.671882
Free energy at 298.15 K (Hartree): -383.717077
Heat capacity at 298.15 K (cal/mol K): 31.357
Atomization energy at 0 K (kcal/mol): -1549.8926367171
Atomization energy at 298.15 K (kcal/mol): -1558.428014135
Atomization enthalpy at 298.15 K (kcal/mol): -1567.317934138
Atomization free energy at 298.15 K (kcal/mol): -1444.961836755