Molecule SMILES: CC#CC1CC2CC12O
Rotational constants A, B, C (GHz): 3.06731, 0.95408, 0.86911
Dipole moment mu (Debye): 1.3504
Isotropic polarizability alpha (Bohr^3): 84.85
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1435.3879
Zero-point vibrational energy (Hartree): 0.157558
Internal energy at 0 K (Hartree): -385.83522
Internal energy at 298.15 K (Hartree): -385.825713
Enthalpy at 298.15 K (Hartree): -385.824769
Free energy at 298.15 K (Hartree): -385.870845
Heat capacity at 298.15 K (cal/mol K): 34.653
Atomization energy at 0 K (kcal/mol): -1878.5956561151
Atomization energy at 298.15 K (kcal/mol): -1889.5174502601
Atomization enthalpy at 298.15 K (kcal/mol): -1900.186358278
Atomization free energy at 298.15 K (kcal/mol): -1751.695766063