Molecule SMILES: CC12CCC3CC1C23C
Rotational constants A, B, C (GHz): 2.14433, 1.83838, 1.4972
Dipole moment mu (Debye): 0.3073
Isotropic polarizability alpha (Bohr^3): 88.87
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 1066.7287
Zero-point vibrational energy (Hartree): 0.207052
Internal energy at 0 K (Hartree): -351.154476
Internal energy at 298.15 K (Hartree): -351.145958
Enthalpy at 298.15 K (Hartree): -351.145014
Free energy at 298.15 K (Hartree): -351.186752
Heat capacity at 298.15 K (cal/mol K): 34.482
Atomization energy at 0 K (kcal/mol): -2214.922282354
Atomization energy at 298.15 K (kcal/mol): -2230.0195213851
Atomization enthalpy at 298.15 K (kcal/mol): -2243.060413423
Atomization free energy at 298.15 K (kcal/mol): -2059.4349647891