Molecule SMILES: CCC1CC(C)C1OC
Rotational constants A, B, C (GHz): 2.32124, 1.12802, 0.84662
Dipole moment mu (Debye): 1.0314
Isotropic polarizability alpha (Bohr^3): 90.05
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1509.9987
Zero-point vibrational energy (Hartree): 0.227349
Internal energy at 0 K (Hartree): -389.480628
Internal energy at 298.15 K (Hartree): -389.469835
Enthalpy at 298.15 K (Hartree): -389.46889
Free energy at 298.15 K (Hartree): -389.516655
Heat capacity at 298.15 K (cal/mol K): 39.56
Atomization energy at 0 K (kcal/mol): -2282.5671250451
Atomization energy at 298.15 K (kcal/mol): -2298.0132590801
Atomization enthalpy at 298.15 K (kcal/mol): -2312.239515619
Atomization free energy at 298.15 K (kcal/mol): -2115.8066082951