Molecule SMILES: C1N=C2OCCC3C1N23
Rotational constants A, B, C (GHz): 3.14188, 1.99108, 1.56171
Dipole moment mu (Debye): 3.6152
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 874.886
Zero-point vibrational energy (Hartree): 0.139995
Internal energy at 0 K (Hartree): -417.975598
Internal energy at 298.15 K (Hartree): -417.969292
Enthalpy at 298.15 K (Hartree): -417.968348
Free energy at 298.15 K (Hartree): -418.006047
Heat capacity at 298.15 K (cal/mol K): 25.92
Atomization energy at 0 K (kcal/mol): -1669.475771829
Atomization energy at 298.15 K (kcal/mol): -1680.627861777
Atomization enthalpy at 298.15 K (kcal/mol): -1690.110777785
Atomization free energy at 298.15 K (kcal/mol): -1552.082643127