Molecule SMILES: CC(C)C1CC=CC1C
Rotational constants A, B, C (GHz): 2.4494, 1.27457, 0.95877
Dipole moment mu (Debye): 0.1186
Isotropic polarizability alpha (Bohr^3): 93.27
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1360.2758
Zero-point vibrational energy (Hartree): 0.228959
Internal energy at 0 K (Hartree): -352.379173
Internal energy at 298.15 K (Hartree): -352.369279
Enthalpy at 298.15 K (Hartree): -352.368335
Free energy at 298.15 K (Hartree): -352.413243
Heat capacity at 298.15 K (cal/mol K): 38.623
Atomization energy at 0 K (kcal/mol): -2355.579052213
Atomization energy at 298.15 K (kcal/mol): -2371.5899443481
Atomization enthalpy at 298.15 K (kcal/mol): -2385.816828396
Atomization free energy at 298.15 K (kcal/mol): -2187.8465240221