Molecule SMILES: OCC1=COC(=N)O1
Rotational constants A, B, C (GHz): 5.03105, 1.42257, 1.17205
Dipole moment mu (Debye): 2.7217
Isotropic polarizability alpha (Bohr^3): 57.31
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 965.1379
Zero-point vibrational energy (Hartree): 0.095604
Internal energy at 0 K (Hartree): -435.743819
Internal energy at 298.15 K (Hartree): -435.736705
Enthalpy at 298.15 K (Hartree): -435.73576
Free energy at 298.15 K (Hartree): -435.775632
Heat capacity at 298.15 K (cal/mol K): 25.696
Atomization energy at 0 K (kcal/mol): -1303.8181199121
Atomization energy at 298.15 K (kcal/mol): -1310.907716594
Atomization enthalpy at 298.15 K (kcal/mol): -1318.018648582
Atomization free energy at 298.15 K (kcal/mol): -1216.260534124