Molecule SMILES: CC1C2OC1(C)CC2C
Rotational constants A, B, C (GHz): 2.50306, 1.48616, 1.2053
Dipole moment mu (Debye): 1.5471
Isotropic polarizability alpha (Bohr^3): 85
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0904
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1180.8655
Zero-point vibrational energy (Hartree): 0.205498
Internal energy at 0 K (Hartree): -388.290945
Internal energy at 298.15 K (Hartree): -388.281839
Enthalpy at 298.15 K (Hartree): -388.280895
Free energy at 298.15 K (Hartree): -388.323861
Heat capacity at 298.15 K (cal/mol K): 36.193
Atomization energy at 0 K (kcal/mol): -2163.8819553121
Atomization energy at 298.15 K (kcal/mol): -2178.609591542
Atomization enthalpy at 298.15 K (kcal/mol): -2191.65048358
Atomization free energy at 298.15 K (kcal/mol): -2008.540219835