Molecule SMILES: N=C1CC2(CN2)CO1
Rotational constants A, B, C (GHz): 4.81481, 1.57444, 1.35577
Dipole moment mu (Debye): 2.8289
Isotropic polarizability alpha (Bohr^3): 66.14
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 914.5893
Zero-point vibrational energy (Hartree): 0.13248
Internal energy at 0 K (Hartree): -379.912634
Internal energy at 298.15 K (Hartree): -379.905738
Enthalpy at 298.15 K (Hartree): -379.904793
Free energy at 298.15 K (Hartree): -379.943939
Heat capacity at 298.15 K (cal/mol K): 26.348
Atomization energy at 0 K (kcal/mol): -1533.8133461011
Atomization energy at 298.15 K (kcal/mol): -1543.706025486
Atomization enthalpy at 298.15 K (kcal/mol): -1552.595945489
Atomization free energy at 298.15 K (kcal/mol): -1426.084483508