Molecule SMILES: OC1CC2C3CC12CC3
Rotational constants A, B, C (GHz): 3.26629, 1.41781, 1.348
Dipole moment mu (Debye): 1.4656
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1054.2348
Zero-point vibrational energy (Hartree): 0.184784
Internal energy at 0 K (Hartree): -387.000969
Internal energy at 298.15 K (Hartree): -386.993563
Enthalpy at 298.15 K (Hartree): -386.992619
Free energy at 298.15 K (Hartree): -387.032262
Heat capacity at 298.15 K (cal/mol K): 31.432
Atomization energy at 0 K (kcal/mol): -1982.262025442
Atomization energy at 298.15 K (kcal/mol): -1996.279321484
Atomization enthalpy at 298.15 K (kcal/mol): -2008.134221512
Atomization free energy at 298.15 K (kcal/mol): -1839.27280463