Molecule SMILES: CN=C1COCCCO1
Rotational constants A, B, C (GHz): 3.32229, 1.1866, 0.93888
Dipole moment mu (Debye): 3.0898
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1287.682
Zero-point vibrational energy (Hartree): 0.171582
Internal energy at 0 K (Hartree): -440.280927
Internal energy at 298.15 K (Hartree): -440.271909
Enthalpy at 298.15 K (Hartree): -440.270965
Free energy at 298.15 K (Hartree): -440.315345
Heat capacity at 298.15 K (cal/mol K): 32.883
Atomization energy at 0 K (kcal/mol): -1872.6581659571
Atomization energy at 298.15 K (kcal/mol): -1884.774109729
Atomization enthalpy at 298.15 K (kcal/mol): -1896.036013752
Atomization free energy at 298.15 K (kcal/mol): -1737.751261065