Molecule SMILES: OC1CCC2CC2C1O
Rotational constants A, B, C (GHz): 2.51041, 1.60003, 1.16792
Dipole moment mu (Debye): 2.3467
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1108.0002
Zero-point vibrational energy (Hartree): 0.184707
Internal energy at 0 K (Hartree): -424.225488
Internal energy at 298.15 K (Hartree): -424.2172
Enthalpy at 298.15 K (Hartree): -424.216255
Free energy at 298.15 K (Hartree): -424.257847
Heat capacity at 298.15 K (cal/mol K): 33.608
Atomization energy at 0 K (kcal/mol): -1986.4738658501
Atomization energy at 298.15 K (kcal/mol): -1999.9370714451
Atomization enthalpy at 298.15 K (kcal/mol): -2011.791343964
Atomization free energy at 298.15 K (kcal/mol): -1843.8975459601