Molecule SMILES: C1NC1C12CCCC1N2
Rotational constants A, B, C (GHz): 3.38341, 1.21206, 1.10067
Dipole moment mu (Debye): 0.2943
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1199.6963
Zero-point vibrational energy (Hartree): 0.185837
Internal energy at 0 K (Hartree): -383.234697
Internal energy at 298.15 K (Hartree): -383.226717
Enthalpy at 298.15 K (Hartree): -383.225773
Free energy at 298.15 K (Hartree): -383.267421
Heat capacity at 298.15 K (cal/mol K): 31.619
Atomization energy at 0 K (kcal/mol): -1968.053339155
Atomization energy at 298.15 K (kcal/mol): -1981.7098175221
Atomization enthalpy at 298.15 K (kcal/mol): -1993.56471755
Atomization free energy at 298.15 K (kcal/mol): -1825.601893556