Molecule SMILES: CC1=CC2(C)NC2C1
Rotational constants A, B, C (GHz): 4.1024, 1.62563, 1.35054
Dipole moment mu (Debye): 1.4392
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 988.8246
Zero-point vibrational energy (Hartree): 0.165738
Internal energy at 0 K (Hartree): -327.924293
Internal energy at 298.15 K (Hartree): -327.916455
Enthalpy at 298.15 K (Hartree): -327.91551
Free energy at 298.15 K (Hartree): -327.955872
Heat capacity at 298.15 K (cal/mol K): 30.581
Atomization energy at 0 K (kcal/mol): -1826.066877725
Atomization energy at 298.15 K (kcal/mol): -1838.035356882
Atomization enthalpy at 298.15 K (kcal/mol): -1848.7042649
Atomization free energy at 298.15 K (kcal/mol): -1699.0176405311