Molecule SMILES: CC12C3C1C1(C)C2N31
Rotational constants A, B, C (GHz): 4.88382, 1.76498, 1.71896
Dipole moment mu (Debye): 1.968
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 847.6219
Zero-point vibrational energy (Hartree): 0.141108
Internal energy at 0 K (Hartree): -326.61535
Internal energy at 298.15 K (Hartree): -326.608202
Enthalpy at 298.15 K (Hartree): -326.607257
Free energy at 298.15 K (Hartree): -326.646134
Heat capacity at 298.15 K (cal/mol K): 27.99
Atomization energy at 0 K (kcal/mol): -1632.544984652
Atomization energy at 298.15 K (kcal/mol): -1643.1693395311
Atomization enthalpy at 298.15 K (kcal/mol): -1652.652255539
Atomization free energy at 298.15 K (kcal/mol): -1518.3678395751