Molecule SMILES: COC1OC(=N)C=C1N
Rotational constants A, B, C (GHz): 2.33959, 1.50867, 0.96077
Dipole moment mu (Debye): 4.493
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1204.3716
Zero-point vibrational energy (Hartree): 0.13656
Internal energy at 0 K (Hartree): -455.166999
Internal energy at 298.15 K (Hartree): -455.158356
Enthalpy at 298.15 K (Hartree): -455.157412
Free energy at 298.15 K (Hartree): -455.200412
Heat capacity at 298.15 K (cal/mol K): 32.155
Atomization energy at 0 K (kcal/mol): -1652.905769175
Atomization energy at 298.15 K (kcal/mol): -1662.5907430811
Atomization enthalpy at 298.15 K (kcal/mol): -1672.0736590891
Atomization free energy at 298.15 K (kcal/mol): -1537.116553477