Molecule SMILES: ON=C1CCC11CCO1
Rotational constants A, B, C (GHz): 2.85516, 1.26161, 1.02139
Dipole moment mu (Debye): 1.6673
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1202.6475
Zero-point vibrational energy (Hartree): 0.146542
Internal energy at 0 K (Hartree): -439.011288
Internal energy at 298.15 K (Hartree): -439.002649
Enthalpy at 298.15 K (Hartree): -439.001705
Free energy at 298.15 K (Hartree): -439.045435
Heat capacity at 298.15 K (cal/mol K): 31.802
Atomization energy at 0 K (kcal/mol): -1703.79988662
Atomization energy at 298.15 K (kcal/mol): -1714.376550815
Atomization enthalpy at 298.15 K (kcal/mol): -1724.452462828
Atomization free energy at 298.15 K (kcal/mol): -1582.093888561