Molecule SMILES: CC1(NC(=N)C1O)C=O
Rotational constants A, B, C (GHz): 2.60046, 1.27195, 1.17407
Dipole moment mu (Debye): 4.176
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1126.8853
Zero-point vibrational energy (Hartree): 0.133203
Internal energy at 0 K (Hartree): -455.138867
Internal energy at 298.15 K (Hartree): -455.129261
Enthalpy at 298.15 K (Hartree): -455.128317
Free energy at 298.15 K (Hartree): -455.174309
Heat capacity at 298.15 K (cal/mol K): 34.217
Atomization energy at 0 K (kcal/mol): -1635.252685987
Atomization energy at 298.15 K (kcal/mol): -1644.333368726
Atomization enthalpy at 298.15 K (kcal/mol): -1653.816284734
Atomization free energy at 298.15 K (kcal/mol): -1520.73668605