Molecule SMILES: CC(C)C12CC3C1OC23
Rotational constants A, B, C (GHz): 2.77486, 1.54593, 1.19906
Dipole moment mu (Debye): 1.8214
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1114.6214
Zero-point vibrational energy (Hartree): 0.181478
Internal energy at 0 K (Hartree): -387.00379
Internal energy at 298.15 K (Hartree): -386.995311
Enthalpy at 298.15 K (Hartree): -386.994367
Free energy at 298.15 K (Hartree): -387.036859
Heat capacity at 298.15 K (cal/mol K): 33.312
Atomization energy at 0 K (kcal/mol): -1984.032228331
Atomization energy at 298.15 K (kcal/mol): -1997.3762072161
Atomization enthalpy at 298.15 K (kcal/mol): -2009.231107244
Atomization free energy at 298.15 K (kcal/mol): -1842.1574635031