Molecule SMILES: CC1OC(OC1=O)C#C
Rotational constants A, B, C (GHz): 2.9571, 1.3138, 1.06969
Dipole moment mu (Debye): 2.7651
Isotropic polarizability alpha (Bohr^3): 66.95
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1127.4339
Zero-point vibrational energy (Hartree): 0.110708
Internal energy at 0 K (Hartree): -457.763902
Internal energy at 298.15 K (Hartree): -457.75551
Enthalpy at 298.15 K (Hartree): -457.754566
Free energy at 298.15 K (Hartree): -457.797366
Heat capacity at 298.15 K (cal/mol K): 30.443
Atomization energy at 0 K (kcal/mol): -1561.1765035551
Atomization energy at 298.15 K (kcal/mol): -1569.2425042411
Atomization enthalpy at 298.15 K (kcal/mol): -1577.5394282391
Atomization free energy at 298.15 K (kcal/mol): -1459.1504427541