Molecule SMILES: O=C1CC2C(C#C)C12
Rotational constants A, B, C (GHz): 3.43438, 1.84429, 1.55664
Dipole moment mu (Debye): 3.0683
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 840.3325
Zero-point vibrational energy (Hartree): 0.106032
Internal energy at 0 K (Hartree): -345.357005
Internal energy at 298.15 K (Hartree): -345.350027
Enthalpy at 298.15 K (Hartree): -345.349083
Free energy at 298.15 K (Hartree): -345.388221
Heat capacity at 298.15 K (cal/mol K): 26.692
Atomization energy at 0 K (kcal/mol): -1483.0447304561
Atomization energy at 298.15 K (kcal/mol): -1491.1101036331
Atomization enthalpy at 298.15 K (kcal/mol): -1498.814659135
Atomization free energy at 298.15 K (kcal/mol): -1389.247195172