Molecule SMILES: O=C1C2C3OC2(C#C)C13
Rotational constants A, B, C (GHz): 2.81053, 1.65328, 1.20172
Dipole moment mu (Debye): 1.1491
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 978.3106
Zero-point vibrational energy (Hartree): 0.08705
Internal energy at 0 K (Hartree): -419.304006
Internal energy at 298.15 K (Hartree): -419.296996
Enthalpy at 298.15 K (Hartree): -419.296052
Free energy at 298.15 K (Hartree): -419.335531
Heat capacity at 298.15 K (cal/mol K): 27.309
Atomization energy at 0 K (kcal/mol): -1409.6060971681
Atomization energy at 298.15 K (kcal/mol): -1416.762837313
Atomization enthalpy at 298.15 K (kcal/mol): -1423.873769301
Atomization free energy at 298.15 K (kcal/mol): -1319.99028186