Molecule SMILES: CC(C)C(C)C(C)=NO
Rotational constants A, B, C (GHz): 2.33618, 1.0373, 0.86778
Dipole moment mu (Debye): 0.4709
Isotropic polarizability alpha (Bohr^3): 88.55
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1498.0304
Zero-point vibrational energy (Hartree): 0.213751
Internal energy at 0 K (Hartree): -405.525246
Internal energy at 298.15 K (Hartree): -405.513634
Enthalpy at 298.15 K (Hartree): -405.51269
Free energy at 298.15 K (Hartree): -405.562417
Heat capacity at 298.15 K (cal/mol K): 42.288
Atomization energy at 0 K (kcal/mol): -2161.9611502631
Atomization energy at 298.15 K (kcal/mol): -2176.0041741741
Atomization enthalpy at 298.15 K (kcal/mol): -2189.638062217
Atomization free energy at 298.15 K (kcal/mol): -2002.2958777761