Molecule SMILES: CC(=O)C#CCOC
Rotational constants A, B, C (GHz): 7.37051, 0.68776, 0.63658
Dipole moment mu (Debye): 4.3917
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1727.9894
Zero-point vibrational energy (Hartree): 0.126607
Internal energy at 0 K (Hartree): -383.712587
Internal energy at 298.15 K (Hartree): -383.702864
Enthalpy at 298.15 K (Hartree): -383.70192
Free energy at 298.15 K (Hartree): -383.748852
Heat capacity at 298.15 K (cal/mol K): 31.656
Atomization energy at 0 K (kcal/mol): -1569.157163017
Atomization energy at 298.15 K (kcal/mol): -1577.2765019681
Atomization enthalpy at 298.15 K (kcal/mol): -1586.16704948
Atomization free energy at 298.15 K (kcal/mol): -1464.90093523