Molecule SMILES: C1CC2(CC2)OC13CC3
Rotational constants A, B, C (GHz): 3.56251, 1.22509, 1.0983
Dipole moment mu (Debye): 1.3753
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1201.9101
Zero-point vibrational energy (Hartree): 0.182599
Internal energy at 0 K (Hartree): -387.07021
Internal energy at 298.15 K (Hartree): -387.061945
Enthalpy at 298.15 K (Hartree): -387.061001
Free energy at 298.15 K (Hartree): -387.104557
Heat capacity at 298.15 K (cal/mol K): 33.019
Atomization energy at 0 K (kcal/mol): -2025.711376111
Atomization energy at 298.15 K (kcal/mol): -2039.1896419221
Atomization enthalpy at 298.15 K (kcal/mol): -2051.04454195
Atomization free energy at 298.15 K (kcal/mol): -1884.6385677851