Molecule SMILES: CCC1CC2CC1C2C
Rotational constants A, B, C (GHz): 3.14591, 1.08009, 0.98944
Dipole moment mu (Debye): 0.098
Isotropic polarizability alpha (Bohr^3): 92.53
HOMO energy (Hartree): -0.2783
LUMO energy (Hartree): 0.0932
HOMO-LUMO gap (Hartree): 0.3715
Electronic spatial extent r2 (Bohr^2): 1384.4082
Zero-point vibrational energy (Hartree): 0.230888
Internal energy at 0 K (Hartree): -352.356782
Internal energy at 298.15 K (Hartree): -352.347758
Enthalpy at 298.15 K (Hartree): -352.346814
Free energy at 298.15 K (Hartree): -352.390133
Heat capacity at 298.15 K (cal/mol K): 36.061
Atomization energy at 0 K (kcal/mol): -2341.5284981941
Atomization energy at 298.15 K (kcal/mol): -2358.0853231591
Atomization enthalpy at 298.15 K (kcal/mol): -2372.312207207
Atomization free energy at 298.15 K (kcal/mol): -2173.344791032