Molecule SMILES: Cc1c[nH]c(c1C)C
Rotational constants A, B, C (GHz): 3.19524, 1.89637, 1.21697
Dipole moment mu (Debye): 1.6198
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.1859
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1025.1236
Zero-point vibrational energy (Hartree): 0.16482
Internal energy at 0 K (Hartree): -327.983749
Internal energy at 298.15 K (Hartree): -327.974555
Enthalpy at 298.15 K (Hartree): -327.973611
Free energy at 298.15 K (Hartree): -328.017576
Heat capacity at 298.15 K (cal/mol K): 32.973
Atomization energy at 0 K (kcal/mol): -1863.376052829
Atomization energy at 298.15 K (kcal/mol): -1874.493629782
Atomization enthalpy at 298.15 K (kcal/mol): -1885.163165309
Atomization free energy at 298.15 K (kcal/mol): -1737.7374558671