Molecule SMILES: CC(C)C12OCC1C2C
Rotational constants A, B, C (GHz): 2.51101, 1.35156, 1.11377
Dipole moment mu (Debye): 1.4378
Isotropic polarizability alpha (Bohr^3): 85.59
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1247.5311
Zero-point vibrational energy (Hartree): 0.204226
Internal energy at 0 K (Hartree): -388.26236
Internal energy at 298.15 K (Hartree): -388.252486
Enthalpy at 298.15 K (Hartree): -388.251542
Free energy at 298.15 K (Hartree): -388.296778
Heat capacity at 298.15 K (cal/mol K): 37.348
Atomization energy at 0 K (kcal/mol): -2145.9446105471
Atomization energy at 298.15 K (kcal/mol): -2160.190319865
Atomization enthalpy at 298.15 K (kcal/mol): -2173.231211903
Atomization free energy at 298.15 K (kcal/mol): -1991.5453935881