Molecule SMILES: C1NC1C12CCC1N2
Rotational constants A, B, C (GHz): 4.47866, 1.55074, 1.40012
Dipole moment mu (Debye): 0.3824
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 945.168
Zero-point vibrational energy (Hartree): 0.155802
Internal energy at 0 K (Hartree): -343.913124
Internal energy at 298.15 K (Hartree): -343.905975
Enthalpy at 298.15 K (Hartree): -343.905031
Free energy at 298.15 K (Hartree): -343.944733
Heat capacity at 298.15 K (cal/mol K): 27.622
Atomization energy at 0 K (kcal/mol): -1670.45405836
Atomization energy at 298.15 K (kcal/mol): -1681.9657109651
Atomization enthalpy at 298.15 K (kcal/mol): -1692.042250487
Atomization free energy at 298.15 K (kcal/mol): -1549.801020403