Molecule SMILES: OC12COC1C2(O)C#C
Rotational constants A, B, C (GHz): 2.75906, 1.56554, 1.22463
Dipole moment mu (Debye): 1.1403
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1010.1295
Zero-point vibrational energy (Hartree): 0.109392
Internal energy at 0 K (Hartree): -457.663045
Internal energy at 298.15 K (Hartree): -457.654601
Enthalpy at 298.15 K (Hartree): -457.653657
Free energy at 298.15 K (Hartree): -457.695566
Heat capacity at 298.15 K (cal/mol K): 32.433
Atomization energy at 0 K (kcal/mol): -1497.8878283421
Atomization energy at 298.15 K (kcal/mol): -1505.9211985601
Atomization enthalpy at 298.15 K (kcal/mol): -1514.218122558
Atomization free energy at 298.15 K (kcal/mol): -1395.270026554