Molecule SMILES: NC(=O)C1C2OC1C2=O
Rotational constants A, B, C (GHz): 4.28377, 1.1249, 0.99173
Dipole moment mu (Debye): 2.3845
Isotropic polarizability alpha (Bohr^3): 63.84
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1130.0504
Zero-point vibrational energy (Hartree): 0.099893
Internal energy at 0 K (Hartree): -473.787295
Internal energy at 298.15 K (Hartree): -473.779472
Enthalpy at 298.15 K (Hartree): -473.778528
Free energy at 298.15 K (Hartree): -473.820633
Heat capacity at 298.15 K (cal/mol K): 28.775
Atomization energy at 0 K (kcal/mol): -1427.251650248
Atomization energy at 298.15 K (kcal/mol): -1434.785523302
Atomization enthalpy at 298.15 K (kcal/mol): -1442.489451295
Atomization free energy at 298.15 K (kcal/mol): -1331.52389728