Molecule SMILES: CC12C3C1C1(C)C2C31C
Rotational constants A, B, C (GHz): 2.72763, 1.53276, 1.23504
Dipole moment mu (Debye): 0.1018
Isotropic polarizability alpha (Bohr^3): 87.61
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1137.112
Zero-point vibrational energy (Hartree): 0.180168
Internal energy at 0 K (Hartree): -349.865669
Internal energy at 298.15 K (Hartree): -349.85668
Enthalpy at 298.15 K (Hartree): -349.855736
Free energy at 298.15 K (Hartree): -349.898514
Heat capacity at 298.15 K (cal/mol K): 35.12
Atomization energy at 0 K (kcal/mol): -2034.0359105051
Atomization energy at 298.15 K (kcal/mol): -2047.0604873091
Atomization enthalpy at 298.15 K (kcal/mol): -2058.915387337
Atomization free energy at 298.15 K (kcal/mol): -1892.276607333