Molecule SMILES: OC1C2CCC1COC2
Rotational constants A, B, C (GHz): 2.50705, 1.61148, 1.54258
Dipole moment mu (Debye): 0.825
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1003.4752
Zero-point vibrational energy (Hartree): 0.185983
Internal energy at 0 K (Hartree): -424.242607
Internal energy at 298.15 K (Hartree): -424.234893
Enthalpy at 298.15 K (Hartree): -424.233949
Free energy at 298.15 K (Hartree): -424.274315
Heat capacity at 298.15 K (cal/mol K): 31.353
Atomization energy at 0 K (kcal/mol): -1997.2161924211
Atomization energy at 298.15 K (kcal/mol): -2011.0395881821
Atomization enthalpy at 298.15 K (kcal/mol): -2022.89448821
Atomization free energy at 298.15 K (kcal/mol): -1854.2313641721