Molecule SMILES: CC12C3CC1(C)CCC23
Rotational constants A, B, C (GHz): 2.03392, 1.94403, 1.53953
Dipole moment mu (Debye): 0.3265
Isotropic polarizability alpha (Bohr^3): 88.42
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1053.3182
Zero-point vibrational energy (Hartree): 0.207132
Internal energy at 0 K (Hartree): -351.155251
Internal energy at 298.15 K (Hartree): -351.146823
Enthalpy at 298.15 K (Hartree): -351.145879
Free energy at 298.15 K (Hartree): -351.187362
Heat capacity at 298.15 K (cal/mol K): 34.472
Atomization energy at 0 K (kcal/mol): -2215.4086018291
Atomization energy at 298.15 K (kcal/mol): -2230.5623166701
Atomization enthalpy at 298.15 K (kcal/mol): -2243.603208708
Atomization free energy at 298.15 K (kcal/mol): -2059.8177452791