Molecule SMILES: CNC1(CNC1=O)C=O
Rotational constants A, B, C (GHz): 2.14513, 1.52505, 1.25809
Dipole moment mu (Debye): 3.7353
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1081.1521
Zero-point vibrational energy (Hartree): 0.134867
Internal energy at 0 K (Hartree): -455.153667
Internal energy at 298.15 K (Hartree): -455.144355
Enthalpy at 298.15 K (Hartree): -455.143411
Free energy at 298.15 K (Hartree): -455.188151
Heat capacity at 298.15 K (cal/mol K): 32.774
Atomization energy at 0 K (kcal/mol): -1644.539819187
Atomization energy at 298.15 K (kcal/mol): -1653.8049895721
Atomization enthalpy at 298.15 K (kcal/mol): -1663.28790558
Atomization free energy at 298.15 K (kcal/mol): -1529.422665628