Molecule SMILES: NC(=O)C1C2OC2C1=O
Rotational constants A, B, C (GHz): 2.57762, 1.66791, 1.14482
Dipole moment mu (Debye): 2.4506
Isotropic polarizability alpha (Bohr^3): 62.07
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1012.8973
Zero-point vibrational energy (Hartree): 0.099771
Internal energy at 0 K (Hartree): -473.821845
Internal energy at 298.15 K (Hartree): -473.813909
Enthalpy at 298.15 K (Hartree): -473.812965
Free energy at 298.15 K (Hartree): -473.854923
Heat capacity at 298.15 K (cal/mol K): 29.011
Atomization energy at 0 K (kcal/mol): -1448.932086198
Atomization energy at 298.15 K (kcal/mol): -1456.395050735
Atomization enthalpy at 298.15 K (kcal/mol): -1464.098978728
Atomization free energy at 298.15 K (kcal/mol): -1353.04118089