Molecule SMILES: C1CCC2(CC1)CCO2
Rotational constants A, B, C (GHz): 3.07929, 1.29932, 1.16048
Dipole moment mu (Debye): 1.4201
Isotropic polarizability alpha (Bohr^3): 84.89
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1192.1056
Zero-point vibrational energy (Hartree): 0.208457
Internal energy at 0 K (Hartree): -388.305176
Internal energy at 298.15 K (Hartree): -388.296897
Enthalpy at 298.15 K (Hartree): -388.295953
Free energy at 298.15 K (Hartree): -388.338093
Heat capacity at 298.15 K (cal/mol K): 33.03
Atomization energy at 0 K (kcal/mol): -2172.8120358911
Atomization energy at 298.15 K (kcal/mol): -2188.0586220641
Atomization enthalpy at 298.15 K (kcal/mol): -2201.099514102
Atomization free energy at 298.15 K (kcal/mol): -2017.4709279231