Molecule SMILES: CCOC12C3CC1CC23
Rotational constants A, B, C (GHz): 3.85188, 1.04832, 0.99636
Dipole moment mu (Debye): 1.0485
Isotropic polarizability alpha (Bohr^3): 83.21
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0941
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1318.8651
Zero-point vibrational energy (Hartree): 0.182648
Internal energy at 0 K (Hartree): -387.030652
Internal energy at 298.15 K (Hartree): -387.022207
Enthalpy at 298.15 K (Hartree): -387.021263
Free energy at 298.15 K (Hartree): -387.064251
Heat capacity at 298.15 K (cal/mol K): 32.541
Atomization energy at 0 K (kcal/mol): -2000.888375089
Atomization energy at 298.15 K (kcal/mol): -2014.25368928
Atomization enthalpy at 298.15 K (kcal/mol): -2026.108589308
Atomization free energy at 298.15 K (kcal/mol): -1859.346190031