Molecule SMILES: C1CC1C12CCC1CO2
Rotational constants A, B, C (GHz): 3.14886, 1.3724, 1.18806
Dipole moment mu (Debye): 1.5549
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1138.4269
Zero-point vibrational energy (Hartree): 0.183323
Internal energy at 0 K (Hartree): -387.046785
Internal energy at 298.15 K (Hartree): -387.038603
Enthalpy at 298.15 K (Hartree): -387.037658
Free energy at 298.15 K (Hartree): -387.079919
Heat capacity at 298.15 K (cal/mol K): 31.97
Atomization energy at 0 K (kcal/mol): -2011.0119777861
Atomization energy at 298.15 K (kcal/mol): -2024.5423268441
Atomization enthalpy at 298.15 K (kcal/mol): -2036.396599363
Atomization free energy at 298.15 K (kcal/mol): -1869.1780010431