Molecule SMILES: CC1=CC2(C)CN3C1C23
Rotational constants A, B, C (GHz): 2.95439, 1.57927, 1.26322
Dipole moment mu (Debye): 1.5666
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1081.1441
Zero-point vibrational energy (Hartree): 0.171211
Internal energy at 0 K (Hartree): -365.97825
Internal energy at 298.15 K (Hartree): -365.970237
Enthalpy at 298.15 K (Hartree): -365.969293
Free energy at 298.15 K (Hartree): -366.010175
Heat capacity at 298.15 K (cal/mol K): 32.25
Atomization energy at 0 K (kcal/mol): -1956.0773298901
Atomization energy at 298.15 K (kcal/mol): -1968.8251752251
Atomization enthalpy at 298.15 K (kcal/mol): -1980.087079248
Atomization free energy at 298.15 K (kcal/mol): -1820.1180924051