Molecule SMILES: CC12C3OC1CC23C#C
Rotational constants A, B, C (GHz): 2.73493, 1.53305, 1.26817
Dipole moment mu (Debye): 1.7165
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1045.0165
Zero-point vibrational energy (Hartree): 0.134423
Internal energy at 0 K (Hartree): -384.595558
Internal energy at 298.15 K (Hartree): -384.587527
Enthalpy at 298.15 K (Hartree): -384.586583
Free energy at 298.15 K (Hartree): -384.627835
Heat capacity at 298.15 K (cal/mol K): 31.341
Atomization energy at 0 K (kcal/mol): -1728.548214071
Atomization energy at 298.15 K (kcal/mol): -1738.619106012
Atomization enthalpy at 298.15 K (kcal/mol): -1748.10202202
Atomization free energy at 298.15 K (kcal/mol): -1612.918385659