Molecule SMILES: CCc1c[nH]c(c1C)C
Rotational constants A, B, C (GHz): 2.79862, 1.19357, 0.90754
Dipole moment mu (Debye): 1.7341
Isotropic polarizability alpha (Bohr^3): 91.13
HOMO energy (Hartree): -0.1864
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1379.4013
Zero-point vibrational energy (Hartree): 0.193616
Internal energy at 0 K (Hartree): -367.270871
Internal energy at 298.15 K (Hartree): -367.260488
Enthalpy at 298.15 K (Hartree): -367.259544
Free energy at 298.15 K (Hartree): -367.306506
Heat capacity at 298.15 K (cal/mol K): 37.682
Atomization energy at 0 K (kcal/mol): -2139.357021065
Atomization energy at 298.15 K (kcal/mol): -2152.3947755581
Atomization enthalpy at 298.15 K (kcal/mol): -2164.842671591
Atomization free energy at 298.15 K (kcal/mol): -1992.3548801981