Molecule SMILES: CCC12CC1(C)CC2C
Rotational constants A, B, C (GHz): 1.91594, 1.54557, 1.09036
Dipole moment mu (Debye): 0.306
Isotropic polarizability alpha (Bohr^3): 93.4
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1298.229
Zero-point vibrational energy (Hartree): 0.228009
Internal energy at 0 K (Hartree): -352.346043
Internal energy at 298.15 K (Hartree): -352.335909
Enthalpy at 298.15 K (Hartree): -352.334965
Free energy at 298.15 K (Hartree): -352.380671
Heat capacity at 298.15 K (cal/mol K): 39.178
Atomization energy at 0 K (kcal/mol): -2334.7896790431
Atomization energy at 298.15 K (kcal/mol): -2350.6499690181
Atomization enthalpy at 298.15 K (kcal/mol): -2364.876853066
Atomization free energy at 298.15 K (kcal/mol): -2167.4073008741