Molecule SMILES: N=COC1COC(=N)C1
Rotational constants A, B, C (GHz): 5.15235, 0.819, 0.73246
Dipole moment mu (Debye): 2.708
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1488.2453
Zero-point vibrational energy (Hartree): 0.13654
Internal energy at 0 K (Hartree): -455.157723
Internal energy at 298.15 K (Hartree): -455.149211
Enthalpy at 298.15 K (Hartree): -455.148267
Free energy at 298.15 K (Hartree): -455.192399
Heat capacity at 298.15 K (cal/mol K): 30.309
Atomization energy at 0 K (kcal/mol): -1647.084995691
Atomization energy at 298.15 K (kcal/mol): -1656.852173276
Atomization enthalpy at 298.15 K (kcal/mol): -1666.335089284
Atomization free energy at 298.15 K (kcal/mol): -1532.08832386