Molecule SMILES: CC1CC2C3CC3C2C1
Rotational constants A, B, C (GHz): 3.40281, 1.24094, 1.16897
Dipole moment mu (Debye): 0.3057
Isotropic polarizability alpha (Bohr^3): 87.86
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1194.7968
Zero-point vibrational energy (Hartree): 0.208593
Internal energy at 0 K (Hartree): -351.142317
Internal energy at 298.15 K (Hartree): -351.134493
Enthalpy at 298.15 K (Hartree): -351.133549
Free energy at 298.15 K (Hartree): -351.174278
Heat capacity at 298.15 K (cal/mol K): 32.713
Atomization energy at 0 K (kcal/mol): -2207.292400423
Atomization energy at 298.15 K (kcal/mol): -2222.8251307001
Atomization enthalpy at 298.15 K (kcal/mol): -2235.866022738
Atomization free energy at 298.15 K (kcal/mol): -2051.6074175231