Molecule SMILES: CC1CC2(CC2)C(C)O1
Rotational constants A, B, C (GHz): 2.50249, 1.37267, 1.04464
Dipole moment mu (Debye): 1.2838
Isotropic polarizability alpha (Bohr^3): 86.03
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 1266.9938
Zero-point vibrational energy (Hartree): 0.205444
Internal energy at 0 K (Hartree): -388.297505
Internal energy at 298.15 K (Hartree): -388.288158
Enthalpy at 298.15 K (Hartree): -388.287214
Free energy at 298.15 K (Hartree): -388.332089
Heat capacity at 298.15 K (cal/mol K): 36.13
Atomization energy at 0 K (kcal/mol): -2167.9984143521
Atomization energy at 298.15 K (kcal/mol): -2182.5748209131
Atomization enthalpy at 298.15 K (kcal/mol): -2195.615712951
Atomization free energy at 298.15 K (kcal/mol): -2013.7033638871