Molecule SMILES: CC12CC3C1CC23
Rotational constants A, B, C (GHz): 4.14045, 3.34442, 2.4372
Dipole moment mu (Debye): 0.2121
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): 0.106
HOMO-LUMO gap (Hartree): 0.386
Electronic spatial extent r2 (Bohr^2): 633.3115
Zero-point vibrational energy (Hartree): 0.149302
Internal energy at 0 K (Hartree): -272.514099
Internal energy at 298.15 K (Hartree): -272.508173
Enthalpy at 298.15 K (Hartree): -272.507229
Free energy at 298.15 K (Hartree): -272.543288
Heat capacity at 298.15 K (cal/mol K): 24.129
Atomization energy at 0 K (kcal/mol): -1621.461293185
Atomization energy at 298.15 K (kcal/mol): -1632.852464062
Atomization enthalpy at 298.15 K (kcal/mol): -1642.336635088
Atomization free energy at 298.15 K (kcal/mol): -1509.033015691