Molecule SMILES: CCOC1CC2CC2C1
Rotational constants A, B, C (GHz): 3.27555, 0.99425, 0.97893
Dipole moment mu (Debye): 1.0645
Isotropic polarizability alpha (Bohr^3): 85.84
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 1389.1659
Zero-point vibrational energy (Hartree): 0.20679
Internal energy at 0 K (Hartree): -388.29106
Internal energy at 298.15 K (Hartree): -388.28208
Enthalpy at 298.15 K (Hartree): -388.281136
Free energy at 298.15 K (Hartree): -388.325136
Heat capacity at 298.15 K (cal/mol K): 34.602
Atomization energy at 0 K (kcal/mol): -2163.9541188471
Atomization energy at 298.15 K (kcal/mol): -2178.760821211
Atomization enthalpy at 298.15 K (kcal/mol): -2191.801713249
Atomization free energy at 298.15 K (kcal/mol): -2009.34029381