Molecule SMILES: CNC1C2OC1C2=O
Rotational constants A, B, C (GHz): 5.47348, 1.34224, 1.27443
Dipole moment mu (Debye): 2.7955
Isotropic polarizability alpha (Bohr^3): 62.64
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 970.6898
Zero-point vibrational energy (Hartree): 0.118062
Internal energy at 0 K (Hartree): -399.718077
Internal energy at 298.15 K (Hartree): -399.710777
Enthalpy at 298.15 K (Hartree): -399.709833
Free energy at 298.15 K (Hartree): -399.749771
Heat capacity at 298.15 K (cal/mol K): 26.902
Atomization energy at 0 K (kcal/mol): -1423.998016083
Atomization energy at 298.15 K (kcal/mol): -1432.748629088
Atomization enthalpy at 298.15 K (kcal/mol): -1441.046180595
Atomization free energy at 298.15 K (kcal/mol): -1323.250818624