Molecule SMILES: CC(C)(C)C1CC2OC12
Rotational constants A, B, C (GHz): 2.80686, 1.2521, 1.15851
Dipole moment mu (Debye): 1.7442
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1216.6334
Zero-point vibrational energy (Hartree): 0.203891
Internal energy at 0 K (Hartree): -388.258655
Internal energy at 298.15 K (Hartree): -388.249136
Enthalpy at 298.15 K (Hartree): -388.248192
Free energy at 298.15 K (Hartree): -388.29248
Heat capacity at 298.15 K (cal/mol K): 37.269
Atomization energy at 0 K (kcal/mol): -2143.619689702
Atomization energy at 298.15 K (kcal/mol): -2158.0881647151
Atomization enthalpy at 298.15 K (kcal/mol): -2171.129056753
Atomization free energy at 298.15 K (kcal/mol): -1988.8483599061