Molecule SMILES: CCC1(O)C2C3CC2C13
Rotational constants A, B, C (GHz): 3.61328, 1.26301, 1.12046
Dipole moment mu (Debye): 1.3892
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1178.958
Zero-point vibrational energy (Hartree): 0.181978
Internal energy at 0 K (Hartree): -387.017035
Internal energy at 298.15 K (Hartree): -387.008616
Enthalpy at 298.15 K (Hartree): -387.007672
Free energy at 298.15 K (Hartree): -387.049763
Heat capacity at 298.15 K (cal/mol K): 33.494
Atomization energy at 0 K (kcal/mol): -1992.3435850361
Atomization energy at 298.15 K (kcal/mol): -2005.725214461
Atomization enthalpy at 298.15 K (kcal/mol): -2017.580114489
Atomization free energy at 298.15 K (kcal/mol): -1850.254839639