Molecule SMILES: CCC12CC1C1C(C)C21
Rotational constants A, B, C (GHz): 3.25344, 1.1641, 1.0716
Dipole moment mu (Debye): 0.2621
Isotropic polarizability alpha (Bohr^3): 89.26
HOMO energy (Hartree): -0.1999
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1285.074
Zero-point vibrational energy (Hartree): 0.205221
Internal energy at 0 K (Hartree): -351.083107
Internal energy at 298.15 K (Hartree): -351.073855
Enthalpy at 298.15 K (Hartree): -351.072911
Free energy at 298.15 K (Hartree): -351.117002
Heat capacity at 298.15 K (cal/mol K): 36.106
Atomization energy at 0 K (kcal/mol): -2170.137592533
Atomization energy at 298.15 K (kcal/mol): -2184.7742399581
Atomization enthalpy at 298.15 K (kcal/mol): -2197.815131996
Atomization free energy at 298.15 K (kcal/mol): -2015.6662120391