Molecule SMILES: CCC1CC2CCC2C1
Rotational constants A, B, C (GHz): 3.87666, 0.95314, 0.85532
Dipole moment mu (Debye): 0.1709
Isotropic polarizability alpha (Bohr^3): 92.17
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3543
Electronic spatial extent r2 (Bohr^2): 1489.8256
Zero-point vibrational energy (Hartree): 0.231171
Internal energy at 0 K (Hartree): -352.368805
Internal energy at 298.15 K (Hartree): -352.359777
Enthalpy at 298.15 K (Hartree): -352.358833
Free energy at 298.15 K (Hartree): -352.402889
Heat capacity at 298.15 K (cal/mol K): 35.415
Atomization energy at 0 K (kcal/mol): -2349.0730389011
Atomization energy at 298.15 K (kcal/mol): -2365.6273538301
Atomization enthalpy at 298.15 K (kcal/mol): -2379.854237878
Atomization free energy at 298.15 K (kcal/mol): -2181.3492958361