Molecule SMILES: CCCC12CCC1O2
Rotational constants A, B, C (GHz): 5.43885, 1.0983, 1.02932
Dipole moment mu (Debye): 1.7341
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3292
Electronic spatial extent r2 (Bohr^2): 1229.4369
Zero-point vibrational energy (Hartree): 0.176296
Internal energy at 0 K (Hartree): -348.978221
Internal energy at 298.15 K (Hartree): -348.969802
Enthalpy at 298.15 K (Hartree): -348.968857
Free energy at 298.15 K (Hartree): -349.011546
Heat capacity at 298.15 K (cal/mol K): 31.265
Atomization energy at 0 K (kcal/mol): -1871.8355016581
Atomization energy at 298.15 K (kcal/mol): -1884.3279508301
Atomization enthalpy at 298.15 K (kcal/mol): -1895.589854853
Atomization free energy at 298.15 K (kcal/mol): -1739.2484975391