Molecule SMILES: OC1CC2CCOC2C1
Rotational constants A, B, C (GHz): 3.26727, 1.23435, 1.06448
Dipole moment mu (Debye): 1.0695
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1190.908
Zero-point vibrational energy (Hartree): 0.185414
Internal energy at 0 K (Hartree): -424.245986
Internal energy at 298.15 K (Hartree): -424.23803
Enthalpy at 298.15 K (Hartree): -424.237086
Free energy at 298.15 K (Hartree): -424.278566
Heat capacity at 298.15 K (cal/mol K): 31.633
Atomization energy at 0 K (kcal/mol): -1999.3365453321
Atomization energy at 298.15 K (kcal/mol): -2013.008083915
Atomization enthalpy at 298.15 K (kcal/mol): -2024.862983943
Atomization free energy at 298.15 K (kcal/mol): -1856.898904931