Molecule SMILES: CNC1=NCC(O)C1=O
Rotational constants A, B, C (GHz): 3.30337, 1.18868, 0.90765
Dipole moment mu (Debye): 1.9121
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0625
HOMO-LUMO gap (Hartree): 0.1709
Electronic spatial extent r2 (Bohr^2): 1261.9921
Zero-point vibrational energy (Hartree): 0.135837
Internal energy at 0 K (Hartree): -455.172417
Internal energy at 298.15 K (Hartree): -455.163175
Enthalpy at 298.15 K (Hartree): -455.16223
Free energy at 298.15 K (Hartree): -455.207017
Heat capacity at 298.15 K (cal/mol K): 32.601
Atomization energy at 0 K (kcal/mol): -1656.305612937
Atomization energy at 298.15 K (kcal/mol): -1665.6147089521
Atomization enthalpy at 298.15 K (kcal/mol): -1675.096997451
Atomization free energy at 298.15 K (kcal/mol): -1541.261250422