Molecule SMILES: CC12CC3CC1C2CC3
Rotational constants A, B, C (GHz): 2.65643, 1.65201, 1.50597
Dipole moment mu (Debye): 0.0529
Isotropic polarizability alpha (Bohr^3): 87.79
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1046.2411
Zero-point vibrational energy (Hartree): 0.209922
Internal energy at 0 K (Hartree): -351.187155
Internal energy at 298.15 K (Hartree): -351.179486
Enthalpy at 298.15 K (Hartree): -351.178542
Free energy at 298.15 K (Hartree): -351.21876
Heat capacity at 298.15 K (cal/mol K): 32.051
Atomization energy at 0 K (kcal/mol): -2235.4286489651
Atomization energy at 298.15 K (kcal/mol): -2251.0586431371
Atomization enthalpy at 298.15 K (kcal/mol): -2264.099535175
Atomization free energy at 298.15 K (kcal/mol): -2079.520272861