Molecule SMILES: CNC1=NCC(=O)CO1
Rotational constants A, B, C (GHz): 4.44095, 1.03747, 0.86699
Dipole moment mu (Debye): 3.348
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1303.9802
Zero-point vibrational energy (Hartree): 0.135638
Internal energy at 0 K (Hartree): -455.173972
Internal energy at 298.15 K (Hartree): -455.164883
Enthalpy at 298.15 K (Hartree): -455.163938
Free energy at 298.15 K (Hartree): -455.208906
Heat capacity at 298.15 K (cal/mol K): 31.81
Atomization energy at 0 K (kcal/mol): -1657.281389432
Atomization energy at 298.15 K (kcal/mol): -1666.686494324
Atomization enthalpy at 298.15 K (kcal/mol): -1676.168782823
Atomization free energy at 298.15 K (kcal/mol): -1542.446614923