Molecule SMILES: O=C1OC2C(OC12)C#C
Rotational constants A, B, C (GHz): 5.8667, 1.05377, 0.96829
Dipole moment mu (Debye): 4.0013
Isotropic polarizability alpha (Bohr^3): 64.65
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1140.6415
Zero-point vibrational energy (Hartree): 0.087967
Internal energy at 0 K (Hartree): -456.510111
Internal energy at 298.15 K (Hartree): -456.50278
Enthalpy at 298.15 K (Hartree): -456.501836
Free energy at 298.15 K (Hartree): -456.542315
Heat capacity at 298.15 K (cal/mol K): 27.027
Atomization energy at 0 K (kcal/mol): -1402.2629868501
Atomization energy at 298.15 K (kcal/mol): -1409.2176690971
Atomization enthalpy at 298.15 K (kcal/mol): -1416.328601085
Atomization free energy at 298.15 K (kcal/mol): -1312.817226481