Molecule SMILES: CC1CC2C1C21CCC1
Rotational constants A, B, C (GHz): 4.05889, 1.03012, 1.01064
Dipole moment mu (Debye): 0.0894
Isotropic polarizability alpha (Bohr^3): 90.42
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0919
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 1335.5107
Zero-point vibrational energy (Hartree): 0.206454
Internal energy at 0 K (Hartree): -351.11952
Internal energy at 298.15 K (Hartree): -351.110864
Enthalpy at 298.15 K (Hartree): -351.10992
Free energy at 298.15 K (Hartree): -351.152817
Heat capacity at 298.15 K (cal/mol K): 34.189
Atomization energy at 0 K (kcal/mol): -2192.9870777501
Atomization energy at 298.15 K (kcal/mol): -2207.9977205391
Atomization enthalpy at 298.15 K (kcal/mol): -2221.038612577
Atomization free energy at 298.15 K (kcal/mol): -2038.1404468741