Molecule SMILES: CCC1=NC(=N)C=NO1
Rotational constants A, B, C (GHz): 3.35236, 1.22826, 0.96347
Dipole moment mu (Debye): 1.8858
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0644
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 1217.4253
Zero-point vibrational energy (Hartree): 0.124422
Internal energy at 0 K (Hartree): -434.052774
Internal energy at 298.15 K (Hartree): -434.04453
Enthalpy at 298.15 K (Hartree): -434.043586
Free energy at 298.15 K (Hartree): -434.086755
Heat capacity at 298.15 K (cal/mol K): 29.695
Atomization energy at 0 K (kcal/mol): -1569.300235069
Atomization energy at 298.15 K (kcal/mol): -1578.3470323221
Atomization enthalpy at 298.15 K (kcal/mol): -1587.236952325
Atomization free energy at 298.15 K (kcal/mol): -1460.500842122