Molecule SMILES: CC12OC=NCC1C2O
Rotational constants A, B, C (GHz): 2.27504, 1.77562, 1.48952
Dipole moment mu (Debye): 2.4512
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 987.3152
Zero-point vibrational energy (Hartree): 0.147787
Internal energy at 0 K (Hartree): -439.078569
Internal energy at 298.15 K (Hartree): -439.070193
Enthalpy at 298.15 K (Hartree): -439.069249
Free energy at 298.15 K (Hartree): -439.11125
Heat capacity at 298.15 K (cal/mol K): 31.762
Atomization energy at 0 K (kcal/mol): -1746.0193196491
Atomization energy at 298.15 K (kcal/mol): -1756.761018711
Atomization enthalpy at 298.15 K (kcal/mol): -1766.836930724
Atomization free energy at 298.15 K (kcal/mol): -1623.393393396