Molecule SMILES: CCCCC(=NO)CC
Rotational constants A, B, C (GHz): 3.0654, 0.66265, 0.57943
Dipole moment mu (Debye): 0.5222
Isotropic polarizability alpha (Bohr^3): 89.3
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 2032.4054
Zero-point vibrational energy (Hartree): 0.214836
Internal energy at 0 K (Hartree): -405.526856
Internal energy at 298.15 K (Hartree): -405.515409
Enthalpy at 298.15 K (Hartree): -405.514465
Free energy at 298.15 K (Hartree): -405.564305
Heat capacity at 298.15 K (cal/mol K): 40.926
Atomization energy at 0 K (kcal/mol): -2162.9714397531
Atomization energy at 298.15 K (kcal/mol): -2177.1180026491
Atomization enthalpy at 298.15 K (kcal/mol): -2190.751890692
Atomization free energy at 298.15 K (kcal/mol): -2003.4806147681