Molecule SMILES: C1OC23CC(CC2)C13
Rotational constants A, B, C (GHz): 3.81974, 2.16575, 2.05023
Dipole moment mu (Debye): 1.8651
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 760.9099
Zero-point vibrational energy (Hartree): 0.156464
Internal energy at 0 K (Hartree): -347.693944
Internal energy at 298.15 K (Hartree): -347.687999
Enthalpy at 298.15 K (Hartree): -347.687055
Free energy at 298.15 K (Hartree): -347.723505
Heat capacity at 298.15 K (cal/mol K): 25.56
Atomization energy at 0 K (kcal/mol): -1693.791745579
Atomization energy at 298.15 K (kcal/mol): -1706.059546529
Atomization enthalpy at 298.15 K (kcal/mol): -1716.136086051
Atomization free energy at 298.15 K (kcal/mol): -1572.213759356