Molecule SMILES: CC1(C)C2CCC12
Rotational constants A, B, C (GHz): 4.57259, 2.29136, 2.05252
Dipole moment mu (Debye): 0.1541
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0925
HOMO-LUMO gap (Hartree): 0.3392
Electronic spatial extent r2 (Bohr^2): 749.1991
Zero-point vibrational energy (Hartree): 0.171906
Internal energy at 0 K (Hartree): -273.761263
Internal energy at 298.15 K (Hartree): -273.754066
Enthalpy at 298.15 K (Hartree): -273.753122
Free energy at 298.15 K (Hartree): -273.791677
Heat capacity at 298.15 K (cal/mol K): 28.321
Atomization energy at 0 K (kcal/mol): -1776.216307747
Atomization energy at 298.15 K (kcal/mol): -1788.5870201731
Atomization enthalpy at 298.15 K (kcal/mol): -1799.257183209
Atomization free energy at 298.15 K (kcal/mol): -1651.185767006