Molecule SMILES: OC12CN(C1)CC1NC21
Rotational constants A, B, C (GHz): 2.54622, 1.99717, 1.44566
Dipole moment mu (Debye): 1.3356
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 944.9231
Zero-point vibrational energy (Hartree): 0.162189
Internal energy at 0 K (Hartree): -419.148207
Internal energy at 298.15 K (Hartree): -419.141172
Enthalpy at 298.15 K (Hartree): -419.140228
Free energy at 298.15 K (Hartree): -419.179009
Heat capacity at 298.15 K (cal/mol K): 29.946
Atomization energy at 0 K (kcal/mol): -1777.4468528961
Atomization energy at 298.15 K (kcal/mol): -1789.918594271
Atomization enthalpy at 298.15 K (kcal/mol): -1800.587502289
Atomization free energy at 298.15 K (kcal/mol): -1646.904273099