Molecule SMILES: CC1CC2C(C)CC=C12
Rotational constants A, B, C (GHz): 2.77975, 1.32081, 1.11877
Dipole moment mu (Debye): 0.3709
Isotropic polarizability alpha (Bohr^3): 91.98
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1233.7213
Zero-point vibrational energy (Hartree): 0.206815
Internal energy at 0 K (Hartree): -351.150467
Internal energy at 298.15 K (Hartree): -351.141703
Enthalpy at 298.15 K (Hartree): -351.140759
Free energy at 298.15 K (Hartree): -351.183509
Heat capacity at 298.15 K (cal/mol K): 34.851
Atomization energy at 0 K (kcal/mol): -2212.406598773
Atomization energy at 298.15 K (kcal/mol): -2227.3494705901
Atomization enthalpy at 298.15 K (kcal/mol): -2240.390362628
Atomization free energy at 298.15 K (kcal/mol): -2057.3999531021