Molecule SMILES: OCC1OC1(CO)C#C
Rotational constants A, B, C (GHz): 2.57534, 1.05615, 0.84648
Dipole moment mu (Debye): 0.5186
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1363.2124
Zero-point vibrational energy (Hartree): 0.132443
Internal energy at 0 K (Hartree): -458.887007
Internal energy at 298.15 K (Hartree): -458.877091
Enthalpy at 298.15 K (Hartree): -458.876146
Free energy at 298.15 K (Hartree): -458.922469
Heat capacity at 298.15 K (cal/mol K): 35.452
Atomization energy at 0 K (kcal/mol): -1638.0833790861
Atomization energy at 298.15 K (kcal/mol): -1646.9701615441
Atomization enthalpy at 298.15 K (kcal/mol): -1656.452450043
Atomization free energy at 298.15 K (kcal/mol): -1523.940119495