Molecule SMILES: CCC1CC2COC1C2
Rotational constants A, B, C (GHz): 3.07531, 1.24732, 1.17849
Dipole moment mu (Debye): 1.5064
Isotropic polarizability alpha (Bohr^3): 84.14
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1205.751
Zero-point vibrational energy (Hartree): 0.208808
Internal energy at 0 K (Hartree): -388.311846
Internal energy at 298.15 K (Hartree): -388.303702
Enthalpy at 298.15 K (Hartree): -388.302758
Free energy at 298.15 K (Hartree): -388.344462
Heat capacity at 298.15 K (cal/mol K): 32.744
Atomization energy at 0 K (kcal/mol): -2176.9975209211
Atomization energy at 298.15 K (kcal/mol): -2192.3288208091
Atomization enthalpy at 298.15 K (kcal/mol): -2205.369712847
Atomization free energy at 298.15 K (kcal/mol): -2021.4675327441