Molecule SMILES: CN=C1NC(C=O)C1O
Rotational constants A, B, C (GHz): 2.46758, 1.28983, 1.05727
Dipole moment mu (Debye): 1.4821
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1192.4927
Zero-point vibrational energy (Hartree): 0.133757
Internal energy at 0 K (Hartree): -455.131353
Internal energy at 298.15 K (Hartree): -455.121708
Enthalpy at 298.15 K (Hartree): -455.120763
Free energy at 298.15 K (Hartree): -455.166857
Heat capacity at 298.15 K (cal/mol K): 33.19
Atomization energy at 0 K (kcal/mol): -1630.537583361
Atomization energy at 298.15 K (kcal/mol): -1639.593793249
Atomization enthalpy at 298.15 K (kcal/mol): -1649.076081748
Atomization free energy at 298.15 K (kcal/mol): -1516.060488982