Molecule SMILES: CCc1c(c[nH]c1C)C
Rotational constants A, B, C (GHz): 1.83707, 1.69848, 0.95615
Dipole moment mu (Debye): 1.7101
Isotropic polarizability alpha (Bohr^3): 90.8
HOMO energy (Hartree): -0.1863
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1314.5442
Zero-point vibrational energy (Hartree): 0.193569
Internal energy at 0 K (Hartree): -367.271002
Internal energy at 298.15 K (Hartree): -367.260628
Enthalpy at 298.15 K (Hartree): -367.259684
Free energy at 298.15 K (Hartree): -367.306559
Heat capacity at 298.15 K (cal/mol K): 37.711
Atomization energy at 0 K (kcal/mol): -2139.4392247441
Atomization energy at 298.15 K (kcal/mol): -2152.4826268181
Atomization enthalpy at 298.15 K (kcal/mol): -2164.930522851
Atomization free energy at 298.15 K (kcal/mol): -1992.3881381751