Molecule SMILES: CC#CC12OC3C1CC23
Rotational constants A, B, C (GHz): 4.09235, 1.01583, 0.908
Dipole moment mu (Debye): 2.011
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1329.1859
Zero-point vibrational energy (Hartree): 0.134593
Internal energy at 0 K (Hartree): -384.572081
Internal energy at 298.15 K (Hartree): -384.56393
Enthalpy at 298.15 K (Hartree): -384.562986
Free energy at 298.15 K (Hartree): -384.606519
Heat capacity at 298.15 K (cal/mol K): 30.154
Atomization energy at 0 K (kcal/mol): -1713.8161852781
Atomization energy at 298.15 K (kcal/mol): -1723.8117761391
Atomization enthalpy at 298.15 K (kcal/mol): -1733.294692147
Atomization free energy at 298.15 K (kcal/mol): -1599.542403815