Molecule SMILES: CCC1CC2CC2C1C
Rotational constants A, B, C (GHz): 2.70615, 1.21327, 0.96078
Dipole moment mu (Debye): 0.2623
Isotropic polarizability alpha (Bohr^3): 91.42
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 1363.2501
Zero-point vibrational energy (Hartree): 0.230457
Internal energy at 0 K (Hartree): -352.362123
Internal energy at 298.15 K (Hartree): -352.352771
Enthalpy at 298.15 K (Hartree): -352.351827
Free energy at 298.15 K (Hartree): -352.39603
Heat capacity at 298.15 K (cal/mol K): 36.94
Atomization energy at 0 K (kcal/mol): -2344.880023763
Atomization energy at 298.15 K (kcal/mol): -2361.2310257761
Atomization enthalpy at 298.15 K (kcal/mol): -2375.457909824
Atomization free energy at 298.15 K (kcal/mol): -2177.0452116051