Molecule SMILES: CNCC1=NOC(=N)O1
Rotational constants A, B, C (GHz): 4.76249, 0.86626, 0.76988
Dipole moment mu (Debye): 3.2756
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1467.3523
Zero-point vibrational energy (Hartree): 0.124086
Internal energy at 0 K (Hartree): -471.177808
Internal energy at 298.15 K (Hartree): -471.169245
Enthalpy at 298.15 K (Hartree): -471.1683
Free energy at 298.15 K (Hartree): -471.212226
Heat capacity at 298.15 K (cal/mol K): 30.19
Atomization energy at 0 K (kcal/mol): -1511.0843426121
Atomization energy at 298.15 K (kcal/mol): -1519.930336985
Atomization enthalpy at 298.15 K (kcal/mol): -1528.819629479
Atomization free energy at 298.15 K (kcal/mol): -1402.303147426