Molecule SMILES: COCC(OC=O)C#C
Rotational constants A, B, C (GHz): 2.00331, 1.18005, 0.88257
Dipole moment mu (Debye): 2.8212
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1348.463
Zero-point vibrational energy (Hartree): 0.131623
Internal energy at 0 K (Hartree): -458.925592
Internal energy at 298.15 K (Hartree): -458.915285
Enthalpy at 298.15 K (Hartree): -458.914341
Free energy at 298.15 K (Hartree): -458.962591
Heat capacity at 298.15 K (cal/mol K): 34.603
Atomization energy at 0 K (kcal/mol): -1662.2958138511
Atomization energy at 298.15 K (kcal/mol): -1670.93724029
Atomization enthalpy at 298.15 K (kcal/mol): -1680.420156298
Atomization free energy at 298.15 K (kcal/mol): -1549.117035593