Molecule SMILES: CC#CC12OC1C1CC21
Rotational constants A, B, C (GHz): 4.89974, 0.90039, 0.84556
Dipole moment mu (Debye): 2.0916
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1415.331
Zero-point vibrational energy (Hartree): 0.134004
Internal energy at 0 K (Hartree): -384.58722
Internal energy at 298.15 K (Hartree): -384.578783
Enthalpy at 298.15 K (Hartree): -384.577839
Free energy at 298.15 K (Hartree): -384.621696
Heat capacity at 298.15 K (cal/mol K): 31.316
Atomization energy at 0 K (kcal/mol): -1723.3160440291
Atomization energy at 298.15 K (kcal/mol): -1733.132167316
Atomization enthalpy at 298.15 K (kcal/mol): -1742.615083324
Atomization free energy at 298.15 K (kcal/mol): -1609.066107908