Molecule SMILES: CC12CC1C(C)(C)CC2
Rotational constants A, B, C (GHz): 2.65534, 1.29866, 1.23254
Dipole moment mu (Debye): 0.1519
Isotropic polarizability alpha (Bohr^3): 91.96
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.333
Electronic spatial extent r2 (Bohr^2): 1230.2826
Zero-point vibrational energy (Hartree): 0.229096
Internal energy at 0 K (Hartree): -352.377119
Internal energy at 298.15 K (Hartree): -352.367643
Enthalpy at 298.15 K (Hartree): -352.366699
Free energy at 298.15 K (Hartree): -352.410175
Heat capacity at 298.15 K (cal/mol K): 38.472
Atomization energy at 0 K (kcal/mol): -2354.290148727
Atomization energy at 298.15 K (kcal/mol): -2370.5633396241
Atomization enthalpy at 298.15 K (kcal/mol): -2384.790223672
Atomization free energy at 298.15 K (kcal/mol): -2185.92132641