Molecule SMILES: CCC(C)C1(CC1)OC
Rotational constants A, B, C (GHz): 2.45009, 1.02621, 0.97402
Dipole moment mu (Debye): 0.9987
Isotropic polarizability alpha (Bohr^3): 89.03
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1459.7218
Zero-point vibrational energy (Hartree): 0.226297
Internal energy at 0 K (Hartree): -389.471871
Internal energy at 298.15 K (Hartree): -389.460779
Enthalpy at 298.15 K (Hartree): -389.459835
Free energy at 298.15 K (Hartree): -389.508117
Heat capacity at 298.15 K (cal/mol K): 40.998
Atomization energy at 0 K (kcal/mol): -2277.0720287321
Atomization energy at 298.15 K (kcal/mol): -2292.3305375761
Atomization enthalpy at 298.15 K (kcal/mol): -2306.557421624
Atomization free energy at 298.15 K (kcal/mol): -2110.4489364531