Molecule SMILES: C1CC1CC2(CC2)CO
Rotational constants A, B, C (GHz): 3.07471, 0.92445, 0.84436
Dipole moment mu (Debye): 1.5549
Isotropic polarizability alpha (Bohr^3): 85.75
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 1490.6079
Zero-point vibrational energy (Hartree): 0.205026
Internal energy at 0 K (Hartree): -388.257332
Internal energy at 298.15 K (Hartree): -388.247403
Enthalpy at 298.15 K (Hartree): -388.246458
Free energy at 298.15 K (Hartree): -388.292814
Heat capacity at 298.15 K (cal/mol K): 37.309
Atomization energy at 0 K (kcal/mol): -2142.7894952951
Atomization energy at 298.15 K (kcal/mol): -2157.0006916181
Atomization enthalpy at 298.15 K (kcal/mol): -2170.040956147
Atomization free energy at 298.15 K (kcal/mol): -1989.0579479121