Molecule SMILES: CN=c1occ(o1)N
Rotational constants A, B, C (GHz): 6.78963, 1.33713, 1.13174
Dipole moment mu (Debye): 2.5057
Isotropic polarizability alpha (Bohr^3): 62.56
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1016.2523
Zero-point vibrational energy (Hartree): 0.106613
Internal energy at 0 K (Hartree): -415.864258
Internal energy at 298.15 K (Hartree): -415.856265
Enthalpy at 298.15 K (Hartree): -415.855321
Free energy at 298.15 K (Hartree): -415.897909
Heat capacity at 298.15 K (cal/mol K): 27.635
Atomization energy at 0 K (kcal/mol): -1367.1237378681
Atomization energy at 298.15 K (kcal/mol): -1374.550306883
Atomization enthalpy at 298.15 K (kcal/mol): -1382.254862385
Atomization free energy at 298.15 K (kcal/mol): -1273.981949489