Molecule SMILES: CC1(C)CC2CCC12C
Rotational constants A, B, C (GHz): 2.26712, 1.50673, 1.35635
Dipole moment mu (Debye): 0.1264
Isotropic polarizability alpha (Bohr^3): 91.88
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 1168.0059
Zero-point vibrational energy (Hartree): 0.228326
Internal energy at 0 K (Hartree): -352.344501
Internal energy at 298.15 K (Hartree): -352.334926
Enthalpy at 298.15 K (Hartree): -352.333982
Free energy at 298.15 K (Hartree): -352.377931
Heat capacity at 298.15 K (cal/mol K): 38.498
Atomization energy at 0 K (kcal/mol): -2333.822060165
Atomization energy at 298.15 K (kcal/mol): -2350.0331276711
Atomization enthalpy at 298.15 K (kcal/mol): -2364.260011719
Atomization free energy at 298.15 K (kcal/mol): -2165.687926214