Molecule SMILES: OCCC1=COC(=N)N1
Rotational constants A, B, C (GHz): 4.76277, 0.79376, 0.71182
Dipole moment mu (Debye): 3.2702
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.1914
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1538.3068
Zero-point vibrational energy (Hartree): 0.135887
Internal energy at 0 K (Hartree): -455.161963
Internal energy at 298.15 K (Hartree): -455.152887
Enthalpy at 298.15 K (Hartree): -455.151943
Free energy at 298.15 K (Hartree): -455.196587
Heat capacity at 298.15 K (cal/mol K): 32.63
Atomization energy at 0 K (kcal/mol): -1649.7456338511
Atomization energy at 298.15 K (kcal/mol): -1659.1588963601
Atomization enthalpy at 298.15 K (kcal/mol): -1668.6418123681
Atomization free energy at 298.15 K (kcal/mol): -1534.7163315521