Molecule SMILES: CC#CC(C)C1CCO1
Rotational constants A, B, C (GHz): 2.96104, 0.88036, 0.71018
Dipole moment mu (Debye): 1.8237
Isotropic polarizability alpha (Bohr^3): 87.74
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1640.7986
Zero-point vibrational energy (Hartree): 0.180628
Internal energy at 0 K (Hartree): -387.054804
Internal energy at 298.15 K (Hartree): -387.0443
Enthalpy at 298.15 K (Hartree): -387.043356
Free energy at 298.15 K (Hartree): -387.092648
Heat capacity at 298.15 K (cal/mol K): 36.303
Atomization energy at 0 K (kcal/mol): -2016.0439724571
Atomization energy at 298.15 K (kcal/mol): -2028.1172456171
Atomization enthalpy at 298.15 K (kcal/mol): -2039.972145645
Atomization free energy at 298.15 K (kcal/mol): -1877.1655631041