Molecule SMILES: CC12CC3C(C1)C3CC2
Rotational constants A, B, C (GHz): 2.66148, 1.75525, 1.49792
Dipole moment mu (Debye): 0.0473
Isotropic polarizability alpha (Bohr^3): 87.16
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 1024.976
Zero-point vibrational energy (Hartree): 0.209783
Internal energy at 0 K (Hartree): -351.185446
Internal energy at 298.15 K (Hartree): -351.177862
Enthalpy at 298.15 K (Hartree): -351.176918
Free energy at 298.15 K (Hartree): -351.216874
Heat capacity at 298.15 K (cal/mol K): 32.144
Atomization energy at 0 K (kcal/mol): -2234.3562360841
Atomization energy at 298.15 K (kcal/mol): -2250.0395685211
Atomization enthalpy at 298.15 K (kcal/mol): -2263.080460559
Atomization free energy at 298.15 K (kcal/mol): -2078.3367908871