Molecule SMILES: CC1C2C3CC1C(C)C23
Rotational constants A, B, C (GHz): 2.48811, 1.67878, 1.43462
Dipole moment mu (Debye): 0.0687
Isotropic polarizability alpha (Bohr^3): 87.5
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0919
HOMO-LUMO gap (Hartree): 0.349
Electronic spatial extent r2 (Bohr^2): 1071.9773
Zero-point vibrational energy (Hartree): 0.208818
Internal energy at 0 K (Hartree): -351.177171
Internal energy at 298.15 K (Hartree): -351.169283
Enthalpy at 298.15 K (Hartree): -351.168339
Free energy at 298.15 K (Hartree): -351.208901
Heat capacity at 298.15 K (cal/mol K): 32.914
Atomization energy at 0 K (kcal/mol): -2229.163599109
Atomization energy at 298.15 K (kcal/mol): -2244.6561688101
Atomization enthalpy at 298.15 K (kcal/mol): -2257.697060848
Atomization free energy at 298.15 K (kcal/mol): -2073.3336616301