Molecule SMILES: CC1CC2CC2CC1C
Rotational constants A, B, C (GHz): 2.38419, 1.43659, 1.16734
Dipole moment mu (Debye): 0.2609
Isotropic polarizability alpha (Bohr^3): 91.12
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3305
Electronic spatial extent r2 (Bohr^2): 1225.9024
Zero-point vibrational energy (Hartree): 0.231083
Internal energy at 0 K (Hartree): -352.365759
Internal energy at 298.15 K (Hartree): -352.356644
Enthalpy at 298.15 K (Hartree): -352.3557
Free energy at 298.15 K (Hartree): -352.398847
Heat capacity at 298.15 K (cal/mol K): 36.746
Atomization energy at 0 K (kcal/mol): -2347.1616464871
Atomization energy at 298.15 K (kcal/mol): -2363.6613681331
Atomization enthalpy at 298.15 K (kcal/mol): -2377.888252181
Atomization free energy at 298.15 K (kcal/mol): -2178.812904458