Molecule SMILES: CC1=CNCC1=NO
Rotational constants A, B, C (GHz): 3.03359, 1.92201, 1.19605
Dipole moment mu (Debye): 1.953
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.1831
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.178
Electronic spatial extent r2 (Bohr^2): 973.6951
Zero-point vibrational energy (Hartree): 0.130823
Internal energy at 0 K (Hartree): -379.899514
Internal energy at 298.15 K (Hartree): -379.891634
Enthalpy at 298.15 K (Hartree): -379.89069
Free energy at 298.15 K (Hartree): -379.931464
Heat capacity at 298.15 K (cal/mol K): 29.391
Atomization energy at 0 K (kcal/mol): -1525.5804280211
Atomization energy at 298.15 K (kcal/mol): -1534.8556385501
Atomization enthalpy at 298.15 K (kcal/mol): -1543.746186062
Atomization free energy at 298.15 K (kcal/mol): -1418.256308733