Molecule SMILES: CCC1(COCO1)C#C
Rotational constants A, B, C (GHz): 2.2311, 1.46147, 1.15982
Dipole moment mu (Debye): 0.9818
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1158.2039
Zero-point vibrational energy (Hartree): 0.157731
Internal energy at 0 K (Hartree): -422.991793
Internal energy at 298.15 K (Hartree): -422.982554
Enthalpy at 298.15 K (Hartree): -422.98161
Free energy at 298.15 K (Hartree): -423.026186
Heat capacity at 298.15 K (cal/mol K): 34.085
Atomization energy at 0 K (kcal/mol): -1840.170770009
Atomization energy at 298.15 K (kcal/mol): -1851.260109057
Atomization enthalpy at 298.15 K (kcal/mol): -1861.929017075
Atomization free energy at 298.15 K (kcal/mol): -1712.241765197