Molecule SMILES: CC1OCCC2CC12C
Rotational constants A, B, C (GHz): 2.10425, 1.78464, 1.21208
Dipole moment mu (Debye): 1.1979
Isotropic polarizability alpha (Bohr^3): 85.24
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1149.5601
Zero-point vibrational energy (Hartree): 0.206787
Internal energy at 0 K (Hartree): -388.297566
Internal energy at 298.15 K (Hartree): -388.288676
Enthalpy at 298.15 K (Hartree): -388.287732
Free energy at 298.15 K (Hartree): -388.330442
Heat capacity at 298.15 K (cal/mol K): 35.43
Atomization energy at 0 K (kcal/mol): -2168.0366924011
Atomization energy at 298.15 K (kcal/mol): -2182.899870575
Atomization enthalpy at 298.15 K (kcal/mol): -2195.940762613
Atomization free energy at 298.15 K (kcal/mol): -2012.669856564