Molecule SMILES: CC1(C2(CC2)CCO1)C
Rotational constants A, B, C (GHz): 2.03838, 1.7646, 1.35874
Dipole moment mu (Debye): 1.3746
Isotropic polarizability alpha (Bohr^3): 84.7
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1110.8057
Zero-point vibrational energy (Hartree): 0.205432
Internal energy at 0 K (Hartree): -388.293655
Internal energy at 298.15 K (Hartree): -388.284503
Enthalpy at 298.15 K (Hartree): -388.283559
Free energy at 298.15 K (Hartree): -388.326963
Heat capacity at 298.15 K (cal/mol K): 36.402
Atomization energy at 0 K (kcal/mol): -2165.5825047021
Atomization energy at 298.15 K (kcal/mol): -2180.281275518
Atomization enthalpy at 298.15 K (kcal/mol): -2193.322167556
Atomization free energy at 298.15 K (kcal/mol): -2010.486752753