Molecule SMILES: CC1N2C3CC(C23)=C1C
Rotational constants A, B, C (GHz): 2.54682, 1.91658, 1.38524
Dipole moment mu (Debye): 1.2017
Isotropic polarizability alpha (Bohr^3): 85.88
HOMO energy (Hartree): -0.1974
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.1612
Electronic spatial extent r2 (Bohr^2): 1007.6852
Zero-point vibrational energy (Hartree): 0.170254
Internal energy at 0 K (Hartree): -365.896366
Internal energy at 298.15 K (Hartree): -365.888285
Enthalpy at 298.15 K (Hartree): -365.887341
Free energy at 298.15 K (Hartree): -365.92853
Heat capacity at 298.15 K (cal/mol K): 32.241
Atomization energy at 0 K (kcal/mol): -1904.694382934
Atomization energy at 298.15 K (kcal/mol): -1917.399557657
Atomization enthalpy at 298.15 K (kcal/mol): -1928.66146168
Atomization free energy at 298.15 K (kcal/mol): -1768.8851201