Molecule SMILES: CC1(COC(=N)N1)C=O
Rotational constants A, B, C (GHz): 2.89152, 1.24111, 1.14642
Dipole moment mu (Debye): 3.6151
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1133.8291
Zero-point vibrational energy (Hartree): 0.134893
Internal energy at 0 K (Hartree): -455.17466
Internal energy at 298.15 K (Hartree): -455.165662
Enthalpy at 298.15 K (Hartree): -455.164718
Free energy at 298.15 K (Hartree): -455.209044
Heat capacity at 298.15 K (cal/mol K): 32.412
Atomization energy at 0 K (kcal/mol): -1657.7131156241
Atomization energy at 298.15 K (kcal/mol): -1667.1753238351
Atomization enthalpy at 298.15 K (kcal/mol): -1676.658239843
Atomization free energy at 298.15 K (kcal/mol): -1542.533211165