Molecule SMILES: CC1OC2=NON=C2O1
Rotational constants A, B, C (GHz): 4.58534, 1.38924, 1.13001
Dipole moment mu (Debye): 5.2375
Isotropic polarizability alpha (Bohr^3): 60.37
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1005.9345
Zero-point vibrational energy (Hartree): 0.089191
Internal energy at 0 K (Hartree): -489.818826
Internal energy at 298.15 K (Hartree): -489.811976
Enthalpy at 298.15 K (Hartree): -489.811032
Free energy at 298.15 K (Hartree): -489.850599
Heat capacity at 298.15 K (cal/mol K): 25.632
Atomization energy at 0 K (kcal/mol): -1298.4334651831
Atomization energy at 298.15 K (kcal/mol): -1305.6887242411
Atomization enthalpy at 298.15 K (kcal/mol): -1312.7996562291
Atomization free energy at 298.15 K (kcal/mol): -1208.1010345971