Molecule SMILES: CC1=CC2(C)C3CN2C13
Rotational constants A, B, C (GHz): 3.21558, 1.55651, 1.21083
Dipole moment mu (Debye): 1.6135
Isotropic polarizability alpha (Bohr^3): 84.78
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1093.2888
Zero-point vibrational energy (Hartree): 0.171112
Internal energy at 0 K (Hartree): -365.943301
Internal energy at 298.15 K (Hartree): -365.935342
Enthalpy at 298.15 K (Hartree): -365.934397
Free energy at 298.15 K (Hartree): -365.975218
Heat capacity at 298.15 K (cal/mol K): 32.053
Atomization energy at 0 K (kcal/mol): -1934.1465178491
Atomization energy at 298.15 K (kcal/mol): -1946.9282486701
Atomization enthalpy at 298.15 K (kcal/mol): -1958.189525184
Atomization free energy at 298.15 K (kcal/mol): -1798.1822602921