Molecule SMILES: NC1=NC(CO1)C1CC1
Rotational constants A, B, C (GHz): 3.28891, 1.18453, 1.01391
Dipole moment mu (Debye): 1.64
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1223.7718
Zero-point vibrational energy (Hartree): 0.161379
Internal energy at 0 K (Hartree): -419.21903
Internal energy at 298.15 K (Hartree): -419.210613
Enthalpy at 298.15 K (Hartree): -419.209669
Free energy at 298.15 K (Hartree): -419.252796
Heat capacity at 298.15 K (cal/mol K): 31.893
Atomization energy at 0 K (kcal/mol): -1821.888922803
Atomization energy at 298.15 K (kcal/mol): -1833.49344674
Atomization enthalpy at 298.15 K (kcal/mol): -1844.162354758
Atomization free energy at 298.15 K (kcal/mol): -1693.206279682