Molecule SMILES: OC1C2CCC1C21CC1
Rotational constants A, B, C (GHz): 3.01119, 1.46772, 1.27873
Dipole moment mu (Debye): 1.487
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 1078.4006
Zero-point vibrational energy (Hartree): 0.184253
Internal energy at 0 K (Hartree): -387.063499
Internal energy at 298.15 K (Hartree): -387.055563
Enthalpy at 298.15 K (Hartree): -387.054619
Free energy at 298.15 K (Hartree): -387.095395
Heat capacity at 298.15 K (cal/mol K): 32.48
Atomization energy at 0 K (kcal/mol): -2021.500163212
Atomization energy at 298.15 K (kcal/mol): -2035.184879484
Atomization enthalpy at 298.15 K (kcal/mol): -2047.039779512
Atomization free energy at 298.15 K (kcal/mol): -1878.889330327