Molecule SMILES: C1CC1C2(CC2)CCO
Rotational constants A, B, C (GHz): 2.27157, 1.07487, 0.83713
Dipole moment mu (Debye): 1.3078
Isotropic polarizability alpha (Bohr^3): 85.84
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1473.8796
Zero-point vibrational energy (Hartree): 0.205221
Internal energy at 0 K (Hartree): -388.251986
Internal energy at 298.15 K (Hartree): -388.242112
Enthalpy at 298.15 K (Hartree): -388.241167
Free energy at 298.15 K (Hartree): -388.287169
Heat capacity at 298.15 K (cal/mol K): 37.332
Atomization energy at 0 K (kcal/mol): -2139.434832181
Atomization energy at 298.15 K (kcal/mol): -2153.680541499
Atomization enthalpy at 298.15 K (kcal/mol): -2166.720806028
Atomization free energy at 298.15 K (kcal/mol): -1985.515659607