Molecule SMILES: CC1C2(C)OC2C1(C)C
Rotational constants A, B, C (GHz): 2.28057, 1.43278, 1.28475
Dipole moment mu (Debye): 1.7422
Isotropic polarizability alpha (Bohr^3): 85.35
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 1186.2511
Zero-point vibrational energy (Hartree): 0.20272
Internal energy at 0 K (Hartree): -388.275992
Internal energy at 298.15 K (Hartree): -388.265891
Enthalpy at 298.15 K (Hartree): -388.264947
Free energy at 298.15 K (Hartree): -388.309885
Heat capacity at 298.15 K (cal/mol K): 38.886
Atomization energy at 0 K (kcal/mol): -2154.498813235
Atomization energy at 298.15 K (kcal/mol): -2168.6020780101
Atomization enthalpy at 298.15 K (kcal/mol): -2181.642970048
Atomization free energy at 298.15 K (kcal/mol): -1999.7701540511