Molecule SMILES: C1CCC2(C1)CCOC2
Rotational constants A, B, C (GHz): 3.28714, 1.19926, 1.15366
Dipole moment mu (Debye): 1.7293
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1204.4518
Zero-point vibrational energy (Hartree): 0.208721
Internal energy at 0 K (Hartree): -388.313393
Internal energy at 298.15 K (Hartree): -388.304718
Enthalpy at 298.15 K (Hartree): -388.303774
Free energy at 298.15 K (Hartree): -388.348695
Heat capacity at 298.15 K (cal/mol K): 32.671
Atomization energy at 0 K (kcal/mol): -2177.9682773441
Atomization energy at 298.15 K (kcal/mol): -2192.9663699531
Atomization enthalpy at 298.15 K (kcal/mol): -2206.007261991
Atomization free energy at 298.15 K (kcal/mol): -2024.1237783411