Molecule SMILES: CC1(CC(C1)OC)C
Rotational constants A, B, C (GHz): 4.33956, 1.13738, 1.10742
Dipole moment mu (Debye): 1.043
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1220.1653
Zero-point vibrational energy (Hartree): 0.198445
Internal energy at 0 K (Hartree): -350.195585
Internal energy at 298.15 K (Hartree): -350.186248
Enthalpy at 298.15 K (Hartree): -350.185303
Free energy at 298.15 K (Hartree): -350.229207
Heat capacity at 298.15 K (cal/mol K): 35.04
Atomization energy at 0 K (kcal/mol): -2007.89074802
Atomization energy at 298.15 K (kcal/mol): -2021.584249418
Atomization enthalpy at 298.15 K (kcal/mol): -2034.032145451
Atomization free energy at 298.15 K (kcal/mol): -1862.119152302