Molecule SMILES: C#CCC1CC2CC2O1
Rotational constants A, B, C (GHz): 4.48615, 0.96898, 0.87276
Dipole moment mu (Debye): 1.9701
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1349.2101
Zero-point vibrational energy (Hartree): 0.158829
Internal energy at 0 K (Hartree): -385.843436
Internal energy at 298.15 K (Hartree): -385.835043
Enthalpy at 298.15 K (Hartree): -385.834099
Free energy at 298.15 K (Hartree): -385.876884
Heat capacity at 298.15 K (cal/mol K): 32.349
Atomization energy at 0 K (kcal/mol): -1883.7512700591
Atomization energy at 298.15 K (kcal/mol): -1895.3721092301
Atomization enthalpy at 298.15 K (kcal/mol): -1906.041017248
Atomization free energy at 298.15 K (kcal/mol): -1755.4852929141