Molecule SMILES: CC(OC=N)C(N)=O
Rotational constants A, B, C (GHz): 3.38879, 1.36485, 1.09524
Dipole moment mu (Debye): 1.2589
Isotropic polarizability alpha (Bohr^3): 63.69
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1082.1688
Zero-point vibrational energy (Hartree): 0.129034
Internal energy at 0 K (Hartree): -417.093755
Internal energy at 298.15 K (Hartree): -417.084682
Enthalpy at 298.15 K (Hartree): -417.083738
Free energy at 298.15 K (Hartree): -417.128598
Heat capacity at 298.15 K (cal/mol K): 31.485
Atomization energy at 0 K (kcal/mol): -1510.792550927
Atomization energy at 298.15 K (kcal/mol): -1519.31851571
Atomization enthalpy at 298.15 K (kcal/mol): -1528.209063222
Atomization free energy at 298.15 K (kcal/mol): -1405.0277915041