Molecule SMILES: N=C(CC=O)OC=O
Rotational constants A, B, C (GHz): 7.49969, 0.8748, 0.81434
Dipole moment mu (Debye): 1.0783
Isotropic polarizability alpha (Bohr^3): 57.67
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1290.1995
Zero-point vibrational energy (Hartree): 0.092262
Internal energy at 0 K (Hartree): -435.764212
Internal energy at 298.15 K (Hartree): -435.755865
Enthalpy at 298.15 K (Hartree): -435.754921
Free energy at 298.15 K (Hartree): -435.798612
Heat capacity at 298.15 K (cal/mol K): 27.395
Atomization energy at 0 K (kcal/mol): -1316.614910949
Atomization energy at 298.15 K (kcal/mol): -1322.930789034
Atomization enthalpy at 298.15 K (kcal/mol): -1330.0423485311
Atomization free energy at 298.15 K (kcal/mol): -1230.680690944