Molecule SMILES: C1C2C3CCC1C23
Rotational constants A, B, C (GHz): 4.30762, 3.49079, 2.75919
Dipole moment mu (Debye): 0.2126
Isotropic polarizability alpha (Bohr^3): 66.01
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0941
HOMO-LUMO gap (Hartree): 0.3435
Electronic spatial extent r2 (Bohr^2): 591.4854
Zero-point vibrational energy (Hartree): 0.152095
Internal energy at 0 K (Hartree): -272.566631
Internal energy at 298.15 K (Hartree): -272.56137
Enthalpy at 298.15 K (Hartree): -272.560426
Free energy at 298.15 K (Hartree): -272.595239
Heat capacity at 298.15 K (cal/mol K): 22.175
Atomization energy at 0 K (kcal/mol): -1654.425595973
Atomization energy at 298.15 K (kcal/mol): -1666.2340603351
Atomization enthalpy at 298.15 K (kcal/mol): -1675.718231361
Atomization free energy at 298.15 K (kcal/mol): -1541.63273575