Molecule SMILES: CCC(CC#C)OC=O
Rotational constants A, B, C (GHz): 1.86484, 1.26299, 0.8011
Dipole moment mu (Debye): 4.0556
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1435.2137
Zero-point vibrational energy (Hartree): 0.155546
Internal energy at 0 K (Hartree): -423.023308
Internal energy at 298.15 K (Hartree): -423.012917
Enthalpy at 298.15 K (Hartree): -423.011973
Free energy at 298.15 K (Hartree): -423.059488
Heat capacity at 298.15 K (cal/mol K): 36.441
Atomization energy at 0 K (kcal/mol): -1859.9467161441
Atomization energy at 298.15 K (kcal/mol): -1870.3131648241
Atomization enthalpy at 298.15 K (kcal/mol): -1880.9820728421
Atomization free energy at 298.15 K (kcal/mol): -1733.1390699151