Molecule SMILES: C1CC23COCC2CC13
Rotational constants A, B, C (GHz): 3.09307, 1.58575, 1.31093
Dipole moment mu (Debye): 1.463
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 1044.8333
Zero-point vibrational energy (Hartree): 0.185288
Internal energy at 0 K (Hartree): -387.071326
Internal energy at 298.15 K (Hartree): -387.063959
Enthalpy at 298.15 K (Hartree): -387.063015
Free energy at 298.15 K (Hartree): -387.103059
Heat capacity at 298.15 K (cal/mol K): 30.021
Atomization energy at 0 K (kcal/mol): -2026.411676155
Atomization energy at 298.15 K (kcal/mol): -2040.4534450481
Atomization enthalpy at 298.15 K (kcal/mol): -2052.308345076
Atomization free energy at 298.15 K (kcal/mol): -1883.698559303