Molecule SMILES: CCCC1NCC1=NO
Rotational constants A, B, C (GHz): 3.41362, 0.77388, 0.66351
Dipole moment mu (Debye): 1.0886
Isotropic polarizability alpha (Bohr^3): 84.18
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1732.0722
Zero-point vibrational energy (Hartree): 0.181375
Internal energy at 0 K (Hartree): -420.344976
Internal energy at 298.15 K (Hartree): -420.334943
Enthalpy at 298.15 K (Hartree): -420.333999
Free energy at 298.15 K (Hartree): -420.380633
Heat capacity at 298.15 K (cal/mol K): 36.33
Atomization energy at 0 K (kcal/mol): -1900.578551403
Atomization energy at 298.15 K (kcal/mol): -1912.9461262841
Atomization enthalpy at 298.15 K (kcal/mol): -1924.801026312
Atomization free energy at 298.15 K (kcal/mol): -1759.711566029