Molecule SMILES: C#CCC1CC2CC1O2
Rotational constants A, B, C (GHz): 4.41775, 1.01928, 0.96751
Dipole moment mu (Debye): 1.6896
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1261.3472
Zero-point vibrational energy (Hartree): 0.159851
Internal energy at 0 K (Hartree): -385.836373
Internal energy at 298.15 K (Hartree): -385.828449
Enthalpy at 298.15 K (Hartree): -385.827505
Free energy at 298.15 K (Hartree): -385.869079
Heat capacity at 298.15 K (cal/mol K): 31.238
Atomization energy at 0 K (kcal/mol): -1879.319173992
Atomization energy at 298.15 K (kcal/mol): -1891.2343148841
Atomization enthalpy at 298.15 K (kcal/mol): -1901.903222902
Atomization free energy at 298.15 K (kcal/mol): -1750.5875851691