Molecule SMILES: CC#CC12CC1(O)CC2
Rotational constants A, B, C (GHz): 3.11507, 0.95562, 0.8542
Dipole moment mu (Debye): 1.1325
Isotropic polarizability alpha (Bohr^3): 88.8
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): 0.0475
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1450.81
Zero-point vibrational energy (Hartree): 0.157092
Internal energy at 0 K (Hartree): -385.840366
Internal energy at 298.15 K (Hartree): -385.83058
Enthalpy at 298.15 K (Hartree): -385.829636
Free energy at 298.15 K (Hartree): -385.876471
Heat capacity at 298.15 K (cal/mol K): 35.178
Atomization energy at 0 K (kcal/mol): -1881.8248174291
Atomization energy at 298.15 K (kcal/mol): -1892.5715365631
Atomization enthalpy at 298.15 K (kcal/mol): -1903.240444581
Atomization free energy at 298.15 K (kcal/mol): -1755.2261316971