Molecule SMILES: CC1CC2CC3CCC123
Rotational constants A, B, C (GHz): 2.49152, 1.61381, 1.28539
Dipole moment mu (Debye): 0.1522
Isotropic polarizability alpha (Bohr^3): 88.94
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 1123.1942
Zero-point vibrational energy (Hartree): 0.20709
Internal energy at 0 K (Hartree): -351.121302
Internal energy at 298.15 K (Hartree): -351.113027
Enthalpy at 298.15 K (Hartree): -351.112082
Free energy at 298.15 K (Hartree): -351.153997
Heat capacity at 298.15 K (cal/mol K): 33.42
Atomization energy at 0 K (kcal/mol): -2194.1052987881
Atomization energy at 298.15 K (kcal/mol): -2209.3550225061
Atomization enthalpy at 298.15 K (kcal/mol): -2222.395287035
Atomization free energy at 298.15 K (kcal/mol): -2038.8809074941