Molecule SMILES: OC1(CC1OC=N)C=O
Rotational constants A, B, C (GHz): 3.09184, 1.03841, 0.90914
Dipole moment mu (Debye): 3.0252
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1283.3977
Zero-point vibrational energy (Hartree): 0.121399
Internal energy at 0 K (Hartree): -475.002164
Internal energy at 298.15 K (Hartree): -474.993159
Enthalpy at 298.15 K (Hartree): -474.992215
Free energy at 298.15 K (Hartree): -475.036486
Heat capacity at 298.15 K (cal/mol K): 32.298
Atomization energy at 0 K (kcal/mol): -1561.7412616551
Atomization energy at 298.15 K (kcal/mol): -1570.310524559
Atomization enthalpy at 298.15 K (kcal/mol): -1579.200444562
Atomization free energy at 298.15 K (kcal/mol): -1453.260015771