Molecule SMILES: C1CN1Cc2nnon2
Rotational constants A, B, C (GHz): 5.10239, 0.94802, 0.89674
Dipole moment mu (Debye): 3.4028
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0704
HOMO-LUMO gap (Hartree): 0.1856
Electronic spatial extent r2 (Bohr^2): 1277.1695
Zero-point vibrational energy (Hartree): 0.112378
Internal energy at 0 K (Hartree): -450.03164
Internal energy at 298.15 K (Hartree): -450.024048
Enthalpy at 298.15 K (Hartree): -450.023104
Free energy at 298.15 K (Hartree): -450.0652
Heat capacity at 298.15 K (cal/mol K): 27.055
Atomization energy at 0 K (kcal/mol): -1407.434288519
Atomization energy at 298.15 K (kcal/mol): -1416.001041387
Atomization enthalpy at 298.15 K (kcal/mol): -1424.297965385
Atomization free energy at 298.15 K (kcal/mol): -1304.74808825