Molecule SMILES: CC1(CCC1)CCOC
Rotational constants A, B, C (GHz): 3.69188, 0.71991, 0.6982
Dipole moment mu (Debye): 0.9983
Isotropic polarizability alpha (Bohr^3): 90.04
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1787.153
Zero-point vibrational energy (Hartree): 0.22763
Internal energy at 0 K (Hartree): -389.475237
Internal energy at 298.15 K (Hartree): -389.464617
Enthalpy at 298.15 K (Hartree): -389.463673
Free energy at 298.15 K (Hartree): -389.511356
Heat capacity at 298.15 K (cal/mol K): 39.025
Atomization energy at 0 K (kcal/mol): -2279.184224026
Atomization energy at 298.15 K (kcal/mol): -2294.7389171181
Atomization enthalpy at 298.15 K (kcal/mol): -2308.965801166
Atomization free energy at 298.15 K (kcal/mol): -2112.481438104