Molecule SMILES: CN(C)c1cnno1
Rotational constants A, B, C (GHz): 4.77286, 1.62386, 1.23386
Dipole moment mu (Debye): 5.4138
Isotropic polarizability alpha (Bohr^3): 66.33
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 942.4512
Zero-point vibrational energy (Hartree): 0.117832
Internal energy at 0 K (Hartree): -395.953047
Internal energy at 298.15 K (Hartree): -395.94496
Enthalpy at 298.15 K (Hartree): -395.944016
Free energy at 298.15 K (Hartree): -395.985752
Heat capacity at 298.15 K (cal/mol K): 28.041
Atomization energy at 0 K (kcal/mol): -1410.568695974
Atomization energy at 298.15 K (kcal/mol): -1418.824831887
Atomization enthalpy at 298.15 K (kcal/mol): -1427.122383394
Atomization free energy at 298.15 K (kcal/mol): -1310.095719948