Molecule SMILES: C1C2CC3CC12CCC3
Rotational constants A, B, C (GHz): 2.4314, 1.9544, 1.51161
Dipole moment mu (Debye): 0.2761
Isotropic polarizability alpha (Bohr^3): 87.84
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1005.5926
Zero-point vibrational energy (Hartree): 0.210738
Internal energy at 0 K (Hartree): -351.156778
Internal energy at 298.15 K (Hartree): -351.149706
Enthalpy at 298.15 K (Hartree): -351.148762
Free energy at 298.15 K (Hartree): -351.187556
Heat capacity at 298.15 K (cal/mol K): 31.114
Atomization energy at 0 K (kcal/mol): -2216.366808072
Atomization energy at 298.15 K (kcal/mol): -2232.3714251171
Atomization enthalpy at 298.15 K (kcal/mol): -2245.412317155
Atomization free energy at 298.15 K (kcal/mol): -2059.939482025