Molecule SMILES: C1C(=O)COCOC=N1
Rotational constants A, B, C (GHz): 2.62101, 1.64946, 1.12599
Dipole moment mu (Debye): 3.4602
Isotropic polarizability alpha (Bohr^3): 66.64
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1043.6037
Zero-point vibrational energy (Hartree): 0.124703
Internal energy at 0 K (Hartree): -475.01839
Internal energy at 298.15 K (Hartree): -475.010555
Enthalpy at 298.15 K (Hartree): -475.009611
Free energy at 298.15 K (Hartree): -475.051323
Heat capacity at 298.15 K (cal/mol K): 28.763
Atomization energy at 0 K (kcal/mol): -1571.9232226891
Atomization energy at 298.15 K (kcal/mol): -1581.226671123
Atomization enthalpy at 298.15 K (kcal/mol): -1590.116591126
Atomization free energy at 298.15 K (kcal/mol): -1462.5703668041