Molecule SMILES: OC12C3CC1OC23C#C
Rotational constants A, B, C (GHz): 2.80362, 1.56966, 1.29082
Dipole moment mu (Debye): 1.1576
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 997.9953
Zero-point vibrational energy (Hartree): 0.11094
Internal energy at 0 K (Hartree): -420.513538
Internal energy at 298.15 K (Hartree): -420.505971
Enthalpy at 298.15 K (Hartree): -420.505027
Free energy at 298.15 K (Hartree): -420.545305
Heat capacity at 298.15 K (cal/mol K): 29.929
Atomization energy at 0 K (kcal/mol): -1540.746693042
Atomization energy at 298.15 K (kcal/mol): -1549.3310161621
Atomization enthalpy at 298.15 K (kcal/mol): -1557.62794016
Atomization free energy at 298.15 K (kcal/mol): -1437.9117731401