Molecule SMILES: CCC1CC2CC(O)C12
Rotational constants A, B, C (GHz): 2.42443, 1.34207, 1.02768
Dipole moment mu (Debye): 1.4165
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1278.6174
Zero-point vibrational energy (Hartree): 0.205973
Internal energy at 0 K (Hartree): -388.263227
Internal energy at 298.15 K (Hartree): -388.253914
Enthalpy at 298.15 K (Hartree): -388.25297
Free energy at 298.15 K (Hartree): -388.297676
Heat capacity at 298.15 K (cal/mol K): 35.779
Atomization energy at 0 K (kcal/mol): -2146.48866085
Atomization energy at 298.15 K (kcal/mol): -2161.0864027171
Atomization enthalpy at 298.15 K (kcal/mol): -2174.127294755
Atomization free energy at 298.15 K (kcal/mol): -1992.1088966701