Molecule SMILES: CC12OC3C1CC23C#C
Rotational constants A, B, C (GHz): 2.56432, 1.57266, 1.4167
Dipole moment mu (Debye): 1.7073
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1011.5439
Zero-point vibrational energy (Hartree): 0.133678
Internal energy at 0 K (Hartree): -384.57304
Internal energy at 298.15 K (Hartree): -384.56503
Enthalpy at 298.15 K (Hartree): -384.564086
Free energy at 298.15 K (Hartree): -384.60523
Heat capacity at 298.15 K (cal/mol K): 31.495
Atomization energy at 0 K (kcal/mol): -1714.417966409
Atomization energy at 298.15 K (kcal/mol): -1724.502036039
Atomization enthalpy at 298.15 K (kcal/mol): -1733.984952047
Atomization free energy at 298.15 K (kcal/mol): -1598.733544714