Molecule SMILES: COCC(C)(O)CC#C
Rotational constants A, B, C (GHz): 4.32338, 0.78279, 0.77179
Dipole moment mu (Debye): 2.7092
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1573.4668
Zero-point vibrational energy (Hartree): 0.178001
Internal energy at 0 K (Hartree): -424.18448
Internal energy at 298.15 K (Hartree): -424.17344
Enthalpy at 298.15 K (Hartree): -424.172496
Free energy at 298.15 K (Hartree): -424.22059
Heat capacity at 298.15 K (cal/mol K): 40.011
Atomization energy at 0 K (kcal/mol): -1960.7409767781
Atomization energy at 298.15 K (kcal/mol): -1972.4772776051
Atomization enthalpy at 298.15 K (kcal/mol): -1984.3321776331
Atomization free energy at 298.15 K (kcal/mol): -1820.5184431471