Molecule SMILES: COC12CC1CC(C)C2
Rotational constants A, B, C (GHz): 3.07346, 1.1681, 1.04228
Dipole moment mu (Debye): 0.9517
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1291.6286
Zero-point vibrational energy (Hartree): 0.205862
Internal energy at 0 K (Hartree): -388.284721
Internal energy at 298.15 K (Hartree): -388.275376
Enthalpy at 298.15 K (Hartree): -388.274432
Free energy at 298.15 K (Hartree): -388.318556
Heat capacity at 298.15 K (cal/mol K): 35.933
Atomization energy at 0 K (kcal/mol): -2159.976339296
Atomization energy at 298.15 K (kcal/mol): -2174.554000875
Atomization enthalpy at 298.15 K (kcal/mol): -2187.594892913
Atomization free energy at 298.15 K (kcal/mol): -2005.21128459