Molecule SMILES: CC1(C=O)C2OC=NC12
Rotational constants A, B, C (GHz): 3.97773, 1.21529, 1.18076
Dipole moment mu (Debye): 2.5038
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1061.2773
Zero-point vibrational energy (Hartree): 0.123894
Internal energy at 0 K (Hartree): -437.88945
Internal energy at 298.15 K (Hartree): -437.881513
Enthalpy at 298.15 K (Hartree): -437.880569
Free energy at 298.15 K (Hartree): -437.922397
Heat capacity at 298.15 K (cal/mol K): 29.025
Atomization energy at 0 K (kcal/mol): -1627.6880649921
Atomization energy at 298.15 K (kcal/mol): -1636.928135017
Atomization enthalpy at 298.15 K (kcal/mol): -1645.81805502
Atomization free energy at 298.15 K (kcal/mol): -1518.600017905