Molecule SMILES: CC12C3CC1=CC1C3N21
Rotational constants A, B, C (GHz): 2.65668, 2.25053, 1.84062
Dipole moment mu (Debye): 1.8699
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.205
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.1751
Electronic spatial extent r2 (Bohr^2): 849.4359
Zero-point vibrational energy (Hartree): 0.148735
Internal energy at 0 K (Hartree): -364.705608
Internal energy at 298.15 K (Hartree): -364.698984
Enthalpy at 298.15 K (Hartree): -364.698039
Free energy at 298.15 K (Hartree): -364.736006
Heat capacity at 298.15 K (cal/mol K): 28.156
Atomization energy at 0 K (kcal/mol): -1785.334641026
Atomization energy at 298.15 K (kcal/mol): -1797.1769908741
Atomization enthalpy at 298.15 K (kcal/mol): -1807.252275378
Atomization free energy at 298.15 K (kcal/mol): -1661.78815907