Molecule SMILES: CC#CC1CC2(CC2)O1
Rotational constants A, B, C (GHz): 5.02523, 0.74307, 0.72573
Dipole moment mu (Debye): 1.7082
Isotropic polarizability alpha (Bohr^3): 86.41
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1651.1506
Zero-point vibrational energy (Hartree): 0.15709
Internal energy at 0 K (Hartree): -385.831254
Internal energy at 298.15 K (Hartree): -385.821759
Enthalpy at 298.15 K (Hartree): -385.820815
Free energy at 298.15 K (Hartree): -385.867863
Heat capacity at 298.15 K (cal/mol K): 33.97
Atomization energy at 0 K (kcal/mol): -1876.1069554211
Atomization energy at 298.15 K (kcal/mol): -1887.0362796741
Atomization enthalpy at 298.15 K (kcal/mol): -1897.705187692
Atomization free energy at 298.15 K (kcal/mol): -1749.8245342251