Molecule SMILES: O=C1OCOCC1C#C
Rotational constants A, B, C (GHz): 2.18737, 1.75019, 1.20435
Dipole moment mu (Debye): 3.373
Isotropic polarizability alpha (Bohr^3): 66.99
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1032.2108
Zero-point vibrational energy (Hartree): 0.112373
Internal energy at 0 K (Hartree): -457.752706
Internal energy at 298.15 K (Hartree): -457.744707
Enthalpy at 298.15 K (Hartree): -457.743763
Free energy at 298.15 K (Hartree): -457.785791
Heat capacity at 298.15 K (cal/mol K): 29.243
Atomization energy at 0 K (kcal/mol): -1554.1509127911
Atomization energy at 298.15 K (kcal/mol): -1562.4635245141
Atomization enthalpy at 298.15 K (kcal/mol): -1570.760448512
Atomization free energy at 298.15 K (kcal/mol): -1451.8870260791