Molecule SMILES: OC1C2C(O)C1N2C=O
Rotational constants A, B, C (GHz): 3.54102, 1.19825, 1.03977
Dipole moment mu (Debye): 4.1049
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1130.8955
Zero-point vibrational energy (Hartree): 0.123779
Internal energy at 0 K (Hartree): -474.959437
Internal energy at 298.15 K (Hartree): -474.951614
Enthalpy at 298.15 K (Hartree): -474.950669
Free energy at 298.15 K (Hartree): -474.99174
Heat capacity at 298.15 K (cal/mol K): 30.115
Atomization energy at 0 K (kcal/mol): -1534.9296846121
Atomization energy at 298.15 K (kcal/mol): -1544.240663154
Atomization enthalpy at 298.15 K (kcal/mol): -1553.1299556481
Atomization free energy at 298.15 K (kcal/mol): -1425.181498057