Molecule SMILES: CC1C2CC3(CCC13)C2
Rotational constants A, B, C (GHz): 2.64698, 1.66358, 1.31018
Dipole moment mu (Debye): 0.0732
Isotropic polarizability alpha (Bohr^3): 89.78
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0949
HOMO-LUMO gap (Hartree): 0.3493
Electronic spatial extent r2 (Bohr^2): 1092.7669
Zero-point vibrational energy (Hartree): 0.208642
Internal energy at 0 K (Hartree): -351.11641
Internal energy at 298.15 K (Hartree): -351.108827
Enthalpy at 298.15 K (Hartree): -351.107883
Free energy at 298.15 K (Hartree): -351.147795
Heat capacity at 298.15 K (cal/mol K): 32.418
Atomization energy at 0 K (kcal/mol): -2191.03552476
Atomization energy at 298.15 K (kcal/mol): -2206.7194847061
Atomization enthalpy at 298.15 K (kcal/mol): -2219.760376744
Atomization free energy at 298.15 K (kcal/mol): -2034.989096676