Molecule SMILES: CC12OC(=N)C1(C)C2O
Rotational constants A, B, C (GHz): 2.35502, 1.53847, 1.23058
Dipole moment mu (Debye): 3.3648
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1092.2536
Zero-point vibrational energy (Hartree): 0.145237
Internal energy at 0 K (Hartree): -439.063095
Internal energy at 298.15 K (Hartree): -439.053777
Enthalpy at 298.15 K (Hartree): -439.052833
Free energy at 298.15 K (Hartree): -439.096652
Heat capacity at 298.15 K (cal/mol K): 34.566
Atomization energy at 0 K (kcal/mol): -1736.309245383
Atomization energy at 298.15 K (kcal/mol): -1746.4598309671
Atomization enthalpy at 298.15 K (kcal/mol): -1756.53574298
Atomization free energy at 298.15 K (kcal/mol): -1614.233017014