Molecule SMILES: CCC1=CC(=N)C=NO1
Rotational constants A, B, C (GHz): 3.42567, 1.15901, 0.92201
Dipole moment mu (Debye): 1.5155
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0523
HOMO-LUMO gap (Hartree): 0.1825
Electronic spatial extent r2 (Bohr^2): 1272.4234
Zero-point vibrational energy (Hartree): 0.136342
Internal energy at 0 K (Hartree): -417.994673
Internal energy at 298.15 K (Hartree): -417.986407
Enthalpy at 298.15 K (Hartree): -417.985463
Free energy at 298.15 K (Hartree): -418.028064
Heat capacity at 298.15 K (cal/mol K): 30.636
Atomization energy at 0 K (kcal/mol): -1681.445506004
Atomization energy at 298.15 K (kcal/mol): -1691.3676783121
Atomization enthalpy at 298.15 K (kcal/mol): -1700.85059432
Atomization free energy at 298.15 K (kcal/mol): -1565.89850878