Molecule SMILES: CCC(C)C1CC1CO
Rotational constants A, B, C (GHz): 3.01555, 0.76273, 0.71069
Dipole moment mu (Debye): 1.3035
Isotropic polarizability alpha (Bohr^3): 89.95
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3352
Electronic spatial extent r2 (Bohr^2): 1752.5716
Zero-point vibrational energy (Hartree): 0.227038
Internal energy at 0 K (Hartree): -389.479423
Internal energy at 298.15 K (Hartree): -389.468178
Enthalpy at 298.15 K (Hartree): -389.467234
Free energy at 298.15 K (Hartree): -389.516329
Heat capacity at 298.15 K (cal/mol K): 40.917
Atomization energy at 0 K (kcal/mol): -2281.8109767001
Atomization energy at 298.15 K (kcal/mol): -2296.9734766671
Atomization enthalpy at 298.15 K (kcal/mol): -2311.200360715
Atomization free energy at 298.15 K (kcal/mol): -2115.6020403611