Molecule SMILES: C#CC1(CCCCC1)O
Rotational constants A, B, C (GHz): 2.22723, 1.37451, 1.29871
Dipole moment mu (Debye): 1.2578
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1149.9846
Zero-point vibrational energy (Hartree): 0.182703
Internal energy at 0 K (Hartree): -387.080669
Internal energy at 298.15 K (Hartree): -387.071704
Enthalpy at 298.15 K (Hartree): -387.07076
Free energy at 298.15 K (Hartree): -387.113606
Heat capacity at 298.15 K (cal/mol K): 35.764
Atomization energy at 0 K (kcal/mol): -2032.2744927421
Atomization energy at 298.15 K (kcal/mol): -2045.3135022531
Atomization enthalpy at 298.15 K (kcal/mol): -2057.168402281
Atomization free energy at 298.15 K (kcal/mol): -1890.3168967261