Molecule SMILES: CC1=NCC(O1)C(N)=O
Rotational constants A, B, C (GHz): 3.29734, 1.21622, 0.98137
Dipole moment mu (Debye): 3.6901
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1202.1122
Zero-point vibrational energy (Hartree): 0.136175
Internal energy at 0 K (Hartree): -455.20707
Internal energy at 298.15 K (Hartree): -455.198161
Enthalpy at 298.15 K (Hartree): -455.197217
Free energy at 298.15 K (Hartree): -455.241518
Heat capacity at 298.15 K (cal/mol K): 32.081
Atomization energy at 0 K (kcal/mol): -1678.050682314
Atomization energy at 298.15 K (kcal/mol): -1687.568738826
Atomization enthalpy at 298.15 K (kcal/mol): -1697.051654834
Atomization free energy at 298.15 K (kcal/mol): -1562.910938431