Molecule SMILES: COCC#CC1CCO1
Rotational constants A, B, C (GHz): 5.22166, 0.55561, 0.54121
Dipole moment mu (Debye): 1.5695
Isotropic polarizability alpha (Bohr^3): 83.62
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 2098.7203
Zero-point vibrational energy (Hartree): 0.157311
Internal energy at 0 K (Hartree): -422.954873
Internal energy at 298.15 K (Hartree): -422.94486
Enthalpy at 298.15 K (Hartree): -422.943916
Free energy at 298.15 K (Hartree): -422.992383
Heat capacity at 298.15 K (cal/mol K): 33.654
Atomization energy at 0 K (kcal/mol): -1817.0031377291
Atomization energy at 298.15 K (kcal/mol): -1827.606784811
Atomization enthalpy at 298.15 K (kcal/mol): -1838.275692829
Atomization free energy at 298.15 K (kcal/mol): -1691.0300784701