Molecule SMILES: CC(C)(C)C1(C)CCO1
Rotational constants A, B, C (GHz): 2.2459, 1.409, 1.28863
Dipole moment mu (Debye): 1.4676
Isotropic polarizability alpha (Bohr^3): 87.44
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1205.1663
Zero-point vibrational energy (Hartree): 0.226657
Internal energy at 0 K (Hartree): -389.488251
Internal energy at 298.15 K (Hartree): -389.477721
Enthalpy at 298.15 K (Hartree): -389.476777
Free energy at 298.15 K (Hartree): -389.522866
Heat capacity at 298.15 K (cal/mol K): 40.809
Atomization energy at 0 K (kcal/mol): -2287.3506261521
Atomization energy at 298.15 K (kcal/mol): -2302.9617950541
Atomization enthalpy at 298.15 K (kcal/mol): -2317.188679102
Atomization free energy at 298.15 K (kcal/mol): -2119.7040666941