Molecule SMILES: OCC1NCC1=NO
Rotational constants A, B, C (GHz): 4.43421, 1.22456, 1.01599
Dipole moment mu (Debye): 2.1934
Isotropic polarizability alpha (Bohr^3): 65.22
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1112.8552
Zero-point vibrational energy (Hartree): 0.130248
Internal energy at 0 K (Hartree): -416.978754
Internal energy at 298.15 K (Hartree): -416.970551
Enthalpy at 298.15 K (Hartree): -416.969607
Free energy at 298.15 K (Hartree): -417.011832
Heat capacity at 298.15 K (cal/mol K): 29.605
Atomization energy at 0 K (kcal/mol): -1438.628388418
Atomization energy at 298.15 K (kcal/mol): -1447.700286031
Atomization enthalpy at 298.15 K (kcal/mol): -1456.590833543
Atomization free energy at 298.15 K (kcal/mol): -1331.7560756101