Molecule SMILES: CC1OC(C#C)C(=O)O1
Rotational constants A, B, C (GHz): 2.12985, 1.71558, 1.20041
Dipole moment mu (Debye): 2.8959
Isotropic polarizability alpha (Bohr^3): 66.7
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1052.0695
Zero-point vibrational energy (Hartree): 0.110762
Internal energy at 0 K (Hartree): -457.765229
Internal energy at 298.15 K (Hartree): -457.756873
Enthalpy at 298.15 K (Hartree): -457.755929
Free energy at 298.15 K (Hartree): -457.798592
Heat capacity at 298.15 K (cal/mol K): 30.477
Atomization energy at 0 K (kcal/mol): -1562.0092079981
Atomization energy at 298.15 K (kcal/mol): -1570.0977990081
Atomization enthalpy at 298.15 K (kcal/mol): -1578.394723006
Atomization free energy at 298.15 K (kcal/mol): -1459.9197687881