Molecule SMILES: CC(O)CN1C=NN=C1
Rotational constants A, B, C (GHz): 4.36032, 0.96129, 0.83829
Dipole moment mu (Debye): 7.0667
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1366.5778
Zero-point vibrational energy (Hartree): 0.148236
Internal energy at 0 K (Hartree): -435.278646
Internal energy at 298.15 K (Hartree): -435.269815
Enthalpy at 298.15 K (Hartree): -435.268871
Free energy at 298.15 K (Hartree): -435.313023
Heat capacity at 298.15 K (cal/mol K): 31.859
Atomization energy at 0 K (kcal/mol): -1710.694328003
Atomization energy at 298.15 K (kcal/mol): -1721.149882961
Atomization enthalpy at 298.15 K (kcal/mol): -1731.225794974
Atomization free energy at 298.15 K (kcal/mol): -1588.772466848