Molecule SMILES: C1C2CC3C4CC2C1C34
Rotational constants A, B, C (GHz): 2.67584, 2.08666, 1.93691
Dipole moment mu (Debye): 0.108
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3363
Electronic spatial extent r2 (Bohr^2): 877.349
Zero-point vibrational energy (Hartree): 0.188446
Internal energy at 0 K (Hartree): -349.965556
Internal energy at 298.15 K (Hartree): -349.959558
Enthalpy at 298.15 K (Hartree): -349.958613
Free energy at 298.15 K (Hartree): -349.995346
Heat capacity at 298.15 K (cal/mol K): 27.342
Atomization energy at 0 K (kcal/mol): -2096.715901988
Atomization energy at 298.15 K (kcal/mol): -2111.6173582111
Atomization enthalpy at 298.15 K (kcal/mol): -2123.47163073
Atomization free energy at 298.15 K (kcal/mol): -1953.039558821