Molecule SMILES: CCC(CC)C(=NO)C
Rotational constants A, B, C (GHz): 1.92, 1.09186, 0.81492
Dipole moment mu (Debye): 0.5735
Isotropic polarizability alpha (Bohr^3): 89.03
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1559.1457
Zero-point vibrational energy (Hartree): 0.214119
Internal energy at 0 K (Hartree): -405.525464
Internal energy at 298.15 K (Hartree): -405.513794
Enthalpy at 298.15 K (Hartree): -405.51285
Free energy at 298.15 K (Hartree): -405.562832
Heat capacity at 298.15 K (cal/mol K): 41.791
Atomization energy at 0 K (kcal/mol): -2162.0979472251
Atomization energy at 298.15 K (kcal/mol): -2176.1045756141
Atomization enthalpy at 298.15 K (kcal/mol): -2189.738463657
Atomization free energy at 298.15 K (kcal/mol): -2002.5562940111