Molecule SMILES: N=C1OCC(=O)N1C=O
Rotational constants A, B, C (GHz): 2.35113, 1.85846, 1.04485
Dipole moment mu (Debye): 3.8697
Isotropic polarizability alpha (Bohr^3): 62.29
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): -0.0539
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1035.7855
Zero-point vibrational energy (Hartree): 0.089401
Internal energy at 0 K (Hartree): -489.947531
Internal energy at 298.15 K (Hartree): -489.939937
Enthalpy at 298.15 K (Hartree): -489.938992
Free energy at 298.15 K (Hartree): -489.980209
Heat capacity at 298.15 K (cal/mol K): 26.92
Atomization energy at 0 K (kcal/mol): -1379.1970110281
Atomization energy at 298.15 K (kcal/mol): -1385.98540339
Atomization enthalpy at 298.15 K (kcal/mol): -1393.095707869
Atomization free energy at 298.15 K (kcal/mol): -1289.432476087