Molecule SMILES: CC(C#C)C(C)(O)CO
Rotational constants A, B, C (GHz): 2.74706, 1.12153, 0.95847
Dipole moment mu (Debye): 2.7414
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1312.4927
Zero-point vibrational energy (Hartree): 0.17821
Internal energy at 0 K (Hartree): -424.190245
Internal energy at 298.15 K (Hartree): -424.179184
Enthalpy at 298.15 K (Hartree): -424.17824
Free energy at 298.15 K (Hartree): -424.225821
Heat capacity at 298.15 K (cal/mol K): 41.134
Atomization energy at 0 K (kcal/mol): -1964.3585661631
Atomization energy at 298.15 K (kcal/mol): -1976.0816893011
Atomization enthalpy at 298.15 K (kcal/mol): -1987.9365893291
Atomization free energy at 298.15 K (kcal/mol): -1823.8009427261