Molecule SMILES: N=C1OCC1C(=O)C=O
Rotational constants A, B, C (GHz): 2.63926, 1.31702, 1.06013
Dipole moment mu (Debye): 2.0001
Isotropic polarizability alpha (Bohr^3): 64.29
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.1065
HOMO-LUMO gap (Hartree): 0.1572
Electronic spatial extent r2 (Bohr^2): 1117.2508
Zero-point vibrational energy (Hartree): 0.099248
Internal energy at 0 K (Hartree): -473.828231
Internal energy at 298.15 K (Hartree): -473.819906
Enthalpy at 298.15 K (Hartree): -473.818962
Free energy at 298.15 K (Hartree): -473.862481
Heat capacity at 298.15 K (cal/mol K): 28.686
Atomization energy at 0 K (kcal/mol): -1452.9393586721
Atomization energy at 298.15 K (kcal/mol): -1460.158222208
Atomization enthalpy at 298.15 K (kcal/mol): -1467.862150201
Atomization free energy at 298.15 K (kcal/mol): -1357.783893912