Molecule SMILES: CC1CC11CC2CC12
Rotational constants A, B, C (GHz): 4.01139, 1.54499, 1.49456
Dipole moment mu (Debye): 0.1814
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0994
HOMO-LUMO gap (Hartree): 0.3351
Electronic spatial extent r2 (Bohr^2): 969.9671
Zero-point vibrational energy (Hartree): 0.177354
Internal energy at 0 K (Hartree): -311.827924
Internal energy at 298.15 K (Hartree): -311.820274
Enthalpy at 298.15 K (Hartree): -311.81933
Free energy at 298.15 K (Hartree): -311.8595
Heat capacity at 298.15 K (cal/mol K): 30.338
Atomization energy at 0 K (kcal/mol): -1914.198634248
Atomization energy at 298.15 K (kcal/mol): -1927.17426535
Atomization enthalpy at 298.15 K (kcal/mol): -1938.436796882
Atomization free energy at 298.15 K (kcal/mol): -1780.7701405601