Molecule SMILES: C#CCCC12CCC1O2
Rotational constants A, B, C (GHz): 5.49535, 0.7577, 0.72713
Dipole moment mu (Debye): 1.8487
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1575.4382
Zero-point vibrational energy (Hartree): 0.157391
Internal energy at 0 K (Hartree): -385.822927
Internal energy at 298.15 K (Hartree): -385.813942
Enthalpy at 298.15 K (Hartree): -385.812997
Free energy at 298.15 K (Hartree): -385.857335
Heat capacity at 298.15 K (cal/mol K): 33.555
Atomization energy at 0 K (kcal/mol): -1870.8816879781
Atomization energy at 298.15 K (kcal/mol): -1882.1310418211
Atomization enthalpy at 298.15 K (kcal/mol): -1892.79932233
Atomization free energy at 298.15 K (kcal/mol): -1743.2181194731