Molecule SMILES: C1NC11CC2CN2C1
Rotational constants A, B, C (GHz): 4.42721, 1.7554, 1.63613
Dipole moment mu (Debye): 1.1679
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 851.7461
Zero-point vibrational energy (Hartree): 0.156604
Internal energy at 0 K (Hartree): -343.93722
Internal energy at 298.15 K (Hartree): -343.930606
Enthalpy at 298.15 K (Hartree): -343.929662
Free energy at 298.15 K (Hartree): -343.967758
Heat capacity at 298.15 K (cal/mol K): 26.763
Atomization energy at 0 K (kcal/mol): -1685.574515224
Atomization energy at 298.15 K (kcal/mol): -1697.4218851441
Atomization enthalpy at 298.15 K (kcal/mol): -1707.498424666
Atomization free energy at 298.15 K (kcal/mol): -1564.249415128