Molecule SMILES: CC12COC1C2CC#C
Rotational constants A, B, C (GHz): 3.29828, 1.0283, 0.90692
Dipole moment mu (Debye): 2.1673
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1342.9831
Zero-point vibrational energy (Hartree): 0.157214
Internal energy at 0 K (Hartree): -385.812495
Internal energy at 298.15 K (Hartree): -385.803429
Enthalpy at 298.15 K (Hartree): -385.802485
Free energy at 298.15 K (Hartree): -385.846522
Heat capacity at 298.15 K (cal/mol K): 34.065
Atomization energy at 0 K (kcal/mol): -1864.3355140901
Atomization energy at 298.15 K (kcal/mol): -1875.534039704
Atomization enthalpy at 298.15 K (kcal/mol): -1886.202947722
Atomization free energy at 298.15 K (kcal/mol): -1736.432864656