Molecule SMILES: CNC1C(OC1=O)C=O
Rotational constants A, B, C (GHz): 2.43598, 1.22436, 0.87348
Dipole moment mu (Debye): 2.4164
Isotropic polarizability alpha (Bohr^3): 66.73
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1286.7731
Zero-point vibrational energy (Hartree): 0.122241
Internal energy at 0 K (Hartree): -475.0312
Internal energy at 298.15 K (Hartree): -475.0221
Enthalpy at 298.15 K (Hartree): -475.021156
Free energy at 298.15 K (Hartree): -475.06627
Heat capacity at 298.15 K (cal/mol K): 31.158
Atomization energy at 0 K (kcal/mol): -1579.9616129791
Atomization energy at 298.15 K (kcal/mol): -1588.471262528
Atomization enthalpy at 298.15 K (kcal/mol): -1597.361182531
Atomization free energy at 298.15 K (kcal/mol): -1471.949743827