Molecule SMILES: CC1CC2C1OC2(C)C
Rotational constants A, B, C (GHz): 2.94775, 1.25305, 1.23857
Dipole moment mu (Debye): 1.5238
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1200.7633
Zero-point vibrational energy (Hartree): 0.204492
Internal energy at 0 K (Hartree): -388.276297
Internal energy at 298.15 K (Hartree): -388.266924
Enthalpy at 298.15 K (Hartree): -388.26598
Free energy at 298.15 K (Hartree): -388.309925
Heat capacity at 298.15 K (cal/mol K): 36.655
Atomization energy at 0 K (kcal/mol): -2154.69020348
Atomization energy at 298.15 K (kcal/mol): -2169.2502948071
Atomization enthalpy at 298.15 K (kcal/mol): -2182.291186845
Atomization free energy at 298.15 K (kcal/mol): -1999.7952544111