Molecule SMILES: CC12CC1CCC2(C)C
Rotational constants A, B, C (GHz): 1.97599, 1.77387, 1.38314
Dipole moment mu (Debye): 0.16
Isotropic polarizability alpha (Bohr^3): 91.15
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3305
Electronic spatial extent r2 (Bohr^2): 1140.1837
Zero-point vibrational energy (Hartree): 0.229506
Internal energy at 0 K (Hartree): -352.374194
Internal energy at 298.15 K (Hartree): -352.364836
Enthalpy at 298.15 K (Hartree): -352.363892
Free energy at 298.15 K (Hartree): -352.407038
Heat capacity at 298.15 K (cal/mol K): 38.286
Atomization energy at 0 K (kcal/mol): -2352.454684902
Atomization energy at 298.15 K (kcal/mol): -2368.8019218611
Atomization enthalpy at 298.15 K (kcal/mol): -2383.028805909
Atomization free energy at 298.15 K (kcal/mol): -2183.9528306771