Molecule SMILES: COCC1C2OC(=N)C12
Rotational constants A, B, C (GHz): 3.54875, 0.95596, 0.88822
Dipole moment mu (Debye): 1.8778
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1369.7748
Zero-point vibrational energy (Hartree): 0.14675
Internal energy at 0 K (Hartree): -439.036412
Internal energy at 298.15 K (Hartree): -439.027757
Enthalpy at 298.15 K (Hartree): -439.026813
Free energy at 298.15 K (Hartree): -439.070661
Heat capacity at 298.15 K (cal/mol K): 31.431
Atomization energy at 0 K (kcal/mol): -1719.5654227361
Atomization energy at 298.15 K (kcal/mol): -1730.132046787
Atomization enthalpy at 298.15 K (kcal/mol): -1740.2079588
Atomization free energy at 298.15 K (kcal/mol): -1597.923430595