Molecule SMILES: CC1CC2OC1C2(C)C
Rotational constants A, B, C (GHz): 2.44621, 1.57732, 1.30564
Dipole moment mu (Debye): 1.6351
Isotropic polarizability alpha (Bohr^3): 84.52
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 1126.1797
Zero-point vibrational energy (Hartree): 0.206102
Internal energy at 0 K (Hartree): -388.277256
Internal energy at 298.15 K (Hartree): -388.268387
Enthalpy at 298.15 K (Hartree): -388.267443
Free energy at 298.15 K (Hartree): -388.309861
Heat capacity at 298.15 K (cal/mol K): 35.811
Atomization energy at 0 K (kcal/mol): -2155.2919846111
Atomization energy at 298.15 K (kcal/mol): -2170.1683404741
Atomization enthalpy at 298.15 K (kcal/mol): -2183.209232512
Atomization free energy at 298.15 K (kcal/mol): -1999.7550938351