Molecule SMILES: CCC12C3CC1CC23C
Rotational constants A, B, C (GHz): 2.3545, 1.50451, 1.18945
Dipole moment mu (Debye): 0.4649
Isotropic polarizability alpha (Bohr^3): 90.06
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1199.3003
Zero-point vibrational energy (Hartree): 0.205999
Internal energy at 0 K (Hartree): -351.121352
Internal energy at 298.15 K (Hartree): -351.112364
Enthalpy at 298.15 K (Hartree): -351.11142
Free energy at 298.15 K (Hartree): -351.154775
Heat capacity at 298.15 K (cal/mol K): 35.154
Atomization energy at 0 K (kcal/mol): -2194.136674238
Atomization energy at 298.15 K (kcal/mol): -2208.9389840391
Atomization enthalpy at 298.15 K (kcal/mol): -2221.979876077
Atomization free energy at 298.15 K (kcal/mol): -2039.369109496