Molecule SMILES: CC(C)c1cc[nH]n1
Rotational constants A, B, C (GHz): 4.35346, 1.3564, 1.33422
Dipole moment mu (Debye): 1.9274
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1021.9755
Zero-point vibrational energy (Hartree): 0.155239
Internal energy at 0 K (Hartree): -344.017934
Internal energy at 298.15 K (Hartree): -344.009887
Enthalpy at 298.15 K (Hartree): -344.008942
Free energy at 298.15 K (Hartree): -344.051027
Heat capacity at 298.15 K (cal/mol K): 29.797
Atomization energy at 0 K (kcal/mol): -1736.22327665
Atomization energy at 298.15 K (kcal/mol): -1747.171426173
Atomization enthalpy at 298.15 K (kcal/mol): -1757.247338186
Atomization free energy at 298.15 K (kcal/mol): -1616.501462049