Molecule SMILES: CC1(NCC1=NO)C#N
Rotational constants A, B, C (GHz): 2.44285, 1.20644, 1.1326
Dipole moment mu (Debye): 3.02
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1167.8353
Zero-point vibrational energy (Hartree): 0.122872
Internal energy at 0 K (Hartree): -434.008794
Internal energy at 298.15 K (Hartree): -433.999713
Enthalpy at 298.15 K (Hartree): -433.998769
Free energy at 298.15 K (Hartree): -434.042688
Heat capacity at 298.15 K (cal/mol K): 32.883
Atomization energy at 0 K (kcal/mol): -1541.702389249
Atomization energy at 298.15 K (kcal/mol): -1550.223961469
Atomization enthalpy at 298.15 K (kcal/mol): -1559.113881472
Atomization free energy at 298.15 K (kcal/mol): -1432.848403019