Molecule SMILES: O=C1NCC2(CN2)CO1
Rotational constants A, B, C (GHz): 3.76944, 1.25546, 1.09366
Dipole moment mu (Debye): 6.0233
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1108.5205
Zero-point vibrational energy (Hartree): 0.138419
Internal energy at 0 K (Hartree): -455.15984
Internal energy at 298.15 K (Hartree): -455.152016
Enthalpy at 298.15 K (Hartree): -455.151072
Free energy at 298.15 K (Hartree): -455.192705
Heat capacity at 298.15 K (cal/mol K): 29.386
Atomization energy at 0 K (kcal/mol): -1648.413432244
Atomization energy at 298.15 K (kcal/mol): -1658.612336021
Atomization enthalpy at 298.15 K (kcal/mol): -1668.095252029
Atomization free energy at 298.15 K (kcal/mol): -1532.280341614