Molecule SMILES: CCC(C)C(CC)=NO
Rotational constants A, B, C (GHz): 2.31399, 0.94465, 0.81137
Dipole moment mu (Debye): 0.5515
Isotropic polarizability alpha (Bohr^3): 88.94
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1596.4692
Zero-point vibrational energy (Hartree): 0.2147
Internal energy at 0 K (Hartree): -405.524972
Internal energy at 298.15 K (Hartree): -405.51352
Enthalpy at 298.15 K (Hartree): -405.512576
Free energy at 298.15 K (Hartree): -405.561778
Heat capacity at 298.15 K (cal/mol K): 41.556
Atomization energy at 0 K (kcal/mol): -2161.7892127971
Atomization energy at 298.15 K (kcal/mol): -2175.9326381481
Atomization enthalpy at 298.15 K (kcal/mol): -2189.566526191
Atomization free energy at 298.15 K (kcal/mol): -2001.8948995251