Molecule SMILES: N=COCC1OC1C=O
Rotational constants A, B, C (GHz): 4.78294, 0.71913, 0.69235
Dipole moment mu (Debye): 1.1134
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): -0.056
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1583.5407
Zero-point vibrational energy (Hartree): 0.121543
Internal energy at 0 K (Hartree): -474.991568
Internal energy at 298.15 K (Hartree): -474.982375
Enthalpy at 298.15 K (Hartree): -474.981431
Free energy at 298.15 K (Hartree): -475.027275
Heat capacity at 298.15 K (cal/mol K): 31.294
Atomization energy at 0 K (kcal/mol): -1555.092176291
Atomization energy at 298.15 K (kcal/mol): -1563.543467503
Atomization enthalpy at 298.15 K (kcal/mol): -1572.433387506
Atomization free energy at 298.15 K (kcal/mol): -1447.480030372