Molecule SMILES: CC#CC12CC=CC1O2
Rotational constants A, B, C (GHz): 4.5606, 0.91935, 0.84634
Dipole moment mu (Debye): 1.9992
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1405.6817
Zero-point vibrational energy (Hartree): 0.134848
Internal energy at 0 K (Hartree): -384.655321
Internal energy at 298.15 K (Hartree): -384.64678
Enthalpy at 298.15 K (Hartree): -384.645836
Free energy at 298.15 K (Hartree): -384.689841
Heat capacity at 298.15 K (cal/mol K): 31.24
Atomization energy at 0 K (kcal/mol): -1766.0500344381
Atomization energy at 298.15 K (kcal/mol): -1775.8008967891
Atomization enthalpy at 298.15 K (kcal/mol): -1785.283812797
Atomization free energy at 298.15 K (kcal/mol): -1651.8277087131