Molecule SMILES: OCC(OC=N)C=O
Rotational constants A, B, C (GHz): 2.94136, 1.51281, 1.17344
Dipole moment mu (Debye): 3.9123
Isotropic polarizability alpha (Bohr^3): 60.67
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1026.5032
Zero-point vibrational energy (Hartree): 0.116283
Internal energy at 0 K (Hartree): -436.926885
Internal energy at 298.15 K (Hartree): -436.918202
Enthalpy at 298.15 K (Hartree): -436.917258
Free energy at 298.15 K (Hartree): -436.960795
Heat capacity at 298.15 K (cal/mol K): 29.594
Atomization energy at 0 K (kcal/mol): -1418.3510625921
Atomization energy at 298.15 K (kcal/mol): -1426.233203141
Atomization enthalpy at 298.15 K (kcal/mol): -1434.530754648
Atomization free energy at 298.15 K (kcal/mol): -1318.738401405