Molecule SMILES: OC1C(O)C(=O)OC1=N
Rotational constants A, B, C (GHz): 2.44182, 1.67798, 1.14623
Dipole moment mu (Debye): 1.7746
Isotropic polarizability alpha (Bohr^3): 59.52
HOMO energy (Hartree): -0.2795
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1017.0117
Zero-point vibrational energy (Hartree): 0.100382
Internal energy at 0 K (Hartree): -510.993571
Internal energy at 298.15 K (Hartree): -510.98542
Enthalpy at 298.15 K (Hartree): -510.984476
Free energy at 298.15 K (Hartree): -511.026515
Heat capacity at 298.15 K (cal/mol K): 29.8
Atomization energy at 0 K (kcal/mol): -1420.0158439691
Atomization energy at 298.15 K (kcal/mol): -1427.343266562
Atomization enthalpy at 298.15 K (kcal/mol): -1435.047194555
Atomization free energy at 298.15 K (kcal/mol): -1323.7848287831