Molecule SMILES: OC1CNC11CNC1=O
Rotational constants A, B, C (GHz): 2.64012, 1.45577, 1.21005
Dipole moment mu (Debye): 2.5242
Isotropic polarizability alpha (Bohr^3): 69.08
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1064.0935
Zero-point vibrational energy (Hartree): 0.136741
Internal energy at 0 K (Hartree): -455.131958
Internal energy at 298.15 K (Hartree): -455.123496
Enthalpy at 298.15 K (Hartree): -455.122552
Free energy at 298.15 K (Hartree): -455.165471
Heat capacity at 298.15 K (cal/mol K): 31.165
Atomization energy at 0 K (kcal/mol): -1630.917226306
Atomization energy at 298.15 K (kcal/mol): -1640.715779341
Atomization enthalpy at 298.15 K (kcal/mol): -1650.198695349
Atomization free energy at 298.15 K (kcal/mol): -1515.1907615081