Molecule SMILES: C1CC2CCC3C1C23
Rotational constants A, B, C (GHz): 3.06777, 2.58043, 2.0372
Dipole moment mu (Debye): 0.1607
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3379
Electronic spatial extent r2 (Bohr^2): 783.7186
Zero-point vibrational energy (Hartree): 0.181888
Internal energy at 0 K (Hartree): -311.885715
Internal energy at 298.15 K (Hartree): -311.879546
Enthalpy at 298.15 K (Hartree): -311.878602
Free energy at 298.15 K (Hartree): -311.915745
Heat capacity at 298.15 K (cal/mol K): 26.168
Atomization energy at 0 K (kcal/mol): -1950.463006867
Atomization energy at 298.15 K (kcal/mol): -1964.3679787981
Atomization enthalpy at 298.15 K (kcal/mol): -1975.63051033
Atomization free energy at 298.15 K (kcal/mol): -1816.0643842651