Molecule SMILES: CC(C)C1(C)OC2CC12
Rotational constants A, B, C (GHz): 2.54425, 1.32407, 1.24595
Dipole moment mu (Debye): 1.511
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1193.8573
Zero-point vibrational energy (Hartree): 0.203889
Internal energy at 0 K (Hartree): -388.26043
Internal energy at 298.15 K (Hartree): -388.250817
Enthalpy at 298.15 K (Hartree): -388.249873
Free energy at 298.15 K (Hartree): -388.294201
Heat capacity at 298.15 K (cal/mol K): 37.587
Atomization energy at 0 K (kcal/mol): -2144.733518177
Atomization energy at 298.15 K (kcal/mol): -2159.1430073441
Atomization enthalpy at 298.15 K (kcal/mol): -2172.183899382
Atomization free energy at 298.15 K (kcal/mol): -1989.928302895