Molecule SMILES: CC1C2OC(=N)C12O
Rotational constants A, B, C (GHz): 2.7503, 2.16585, 1.68857
Dipole moment mu (Debye): 1.8874
Isotropic polarizability alpha (Bohr^3): 62.9
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 829.9892
Zero-point vibrational energy (Hartree): 0.11765
Internal energy at 0 K (Hartree): -399.763365
Internal energy at 298.15 K (Hartree): -399.75579
Enthalpy at 298.15 K (Hartree): -399.754846
Free energy at 298.15 K (Hartree): -399.794958
Heat capacity at 298.15 K (cal/mol K): 28.404
Atomization energy at 0 K (kcal/mol): -1452.4166436751
Atomization energy at 298.15 K (kcal/mol): -1460.994691705
Atomization enthalpy at 298.15 K (kcal/mol): -1469.292243212
Atomization free energy at 298.15 K (kcal/mol): -1351.606067807