Molecule SMILES: C1CC2C3NC3C=C2C1
Rotational constants A, B, C (GHz): 3.44182, 1.52094, 1.21233
Dipole moment mu (Debye): 1.1622
Isotropic polarizability alpha (Bohr^3): 83.93
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1066.9265
Zero-point vibrational energy (Hartree): 0.175015
Internal energy at 0 K (Hartree): -366.005302
Internal energy at 298.15 K (Hartree): -365.998229
Enthalpy at 298.15 K (Hartree): -365.997285
Free energy at 298.15 K (Hartree): -366.036751
Heat capacity at 298.15 K (cal/mol K): 29.154
Atomization energy at 0 K (kcal/mol): -1973.052703358
Atomization energy at 298.15 K (kcal/mol): -1986.390407153
Atomization enthalpy at 298.15 K (kcal/mol): -1997.652311176
Atomization free energy at 298.15 K (kcal/mol): -1836.794771589