Molecule SMILES: COC12CC(C)(C1)C2C
Rotational constants A, B, C (GHz): 2.67046, 1.29677, 1.04704
Dipole moment mu (Debye): 1.0127
Isotropic polarizability alpha (Bohr^3): 87.01
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0913
HOMO-LUMO gap (Hartree): 0.3351
Electronic spatial extent r2 (Bohr^2): 1279.3288
Zero-point vibrational energy (Hartree): 0.20411
Internal energy at 0 K (Hartree): -388.246577
Internal energy at 298.15 K (Hartree): -388.236709
Enthalpy at 298.15 K (Hartree): -388.235765
Free energy at 298.15 K (Hartree): -388.280976
Heat capacity at 298.15 K (cal/mol K): 37.332
Atomization energy at 0 K (kcal/mol): -2136.0406360001
Atomization energy at 298.15 K (kcal/mol): -2150.2901103721
Atomization enthalpy at 298.15 K (kcal/mol): -2163.33100241
Atomization free energy at 298.15 K (kcal/mol): -1981.6294963701