Molecule SMILES: CN=C1NCC(O)C1=O
Rotational constants A, B, C (GHz): 3.34571, 1.20175, 0.91202
Dipole moment mu (Debye): 4.1098
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.063
HOMO-LUMO gap (Hartree): 0.1767
Electronic spatial extent r2 (Bohr^2): 1251.1626
Zero-point vibrational energy (Hartree): 0.135504
Internal energy at 0 K (Hartree): -455.161686
Internal energy at 298.15 K (Hartree): -455.152706
Enthalpy at 298.15 K (Hartree): -455.151762
Free energy at 298.15 K (Hartree): -455.195564
Heat capacity at 298.15 K (cal/mol K): 32.432
Atomization energy at 0 K (kcal/mol): -1649.571813858
Atomization energy at 298.15 K (kcal/mol): -1659.0453172311
Atomization enthalpy at 298.15 K (kcal/mol): -1668.528233239
Atomization free energy at 298.15 K (kcal/mol): -1534.074389845