Molecule SMILES: CCC1=NC(=O)N=NO1
Rotational constants A, B, C (GHz): 1.99751, 0.8815, 0.68077
Dipole moment mu (Debye): 2.6931
Isotropic polarizability alpha (Bohr^3): 64.3
HOMO energy (Hartree): -0.2782
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1615.8898
Zero-point vibrational energy (Hartree): 0.095023
Internal energy at 0 K (Hartree): -470.108905
Internal energy at 298.15 K (Hartree): -470.0972
Enthalpy at 298.15 K (Hartree): -470.096256
Free energy at 298.15 K (Hartree): -470.15287
Heat capacity at 298.15 K (cal/mol K): 33.962
Atomization energy at 0 K (kcal/mol): -1468.189709899
Atomization energy at 298.15 K (kcal/mol): -1473.286965506
Atomization enthalpy at 298.15 K (kcal/mol): -1480.990893499
Atomization free energy at 298.15 K (kcal/mol): -1378.770304908