Molecule SMILES: CC1CC2COC1(C)C2
Rotational constants A, B, C (GHz): 2.12897, 1.89, 1.49414
Dipole moment mu (Debye): 1.4578
Isotropic polarizability alpha (Bohr^3): 84.01
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1052.2308
Zero-point vibrational energy (Hartree): 0.207605
Internal energy at 0 K (Hartree): -388.320049
Internal energy at 298.15 K (Hartree): -388.311674
Enthalpy at 298.15 K (Hartree): -388.31073
Free energy at 298.15 K (Hartree): -388.352263
Heat capacity at 298.15 K (cal/mol K): 34.213
Atomization energy at 0 K (kcal/mol): -2182.144977248
Atomization energy at 298.15 K (kcal/mol): -2197.3313225571
Atomization enthalpy at 298.15 K (kcal/mol): -2210.372214595
Atomization free energy at 298.15 K (kcal/mol): -2026.3627304531