Molecule SMILES: CC(C)C1C2OC2C1C
Rotational constants A, B, C (GHz): 2.4277, 1.30438, 1.1725
Dipole moment mu (Debye): 1.7604
Isotropic polarizability alpha (Bohr^3): 84.71
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1232.1786
Zero-point vibrational energy (Hartree): 0.204358
Internal energy at 0 K (Hartree): -388.257557
Internal energy at 298.15 K (Hartree): -388.247864
Enthalpy at 298.15 K (Hartree): -388.24692
Free energy at 298.15 K (Hartree): -388.291971
Heat capacity at 298.15 K (cal/mol K): 36.92
Atomization energy at 0 K (kcal/mol): -2142.9306848201
Atomization energy at 298.15 K (kcal/mol): -2157.2899732671
Atomization enthalpy at 298.15 K (kcal/mol): -2170.330865305
Atomization free energy at 298.15 K (kcal/mol): -1988.528957825