Molecule SMILES: COCC(O)C(C)C#C
Rotational constants A, B, C (GHz): 3.16662, 0.90201, 0.73244
Dipole moment mu (Debye): 0.7512
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0444
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1567.5916
Zero-point vibrational energy (Hartree): 0.178745
Internal energy at 0 K (Hartree): -424.179712
Internal energy at 298.15 K (Hartree): -424.168695
Enthalpy at 298.15 K (Hartree): -424.167751
Free energy at 298.15 K (Hartree): -424.21624
Heat capacity at 298.15 K (cal/mol K): 39.426
Atomization energy at 0 K (kcal/mol): -1957.7490138661
Atomization energy at 298.15 K (kcal/mol): -1969.4997474
Atomization enthalpy at 298.15 K (kcal/mol): -1981.354647428
Atomization free energy at 298.15 K (kcal/mol): -1817.788778997