Molecule SMILES: CC(=N)OC1CCCC1
Rotational constants A, B, C (GHz): 3.32606, 0.99112, 0.90513
Dipole moment mu (Debye): 2.4284
Isotropic polarizability alpha (Bohr^3): 83.1
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1411.7364
Zero-point vibrational energy (Hartree): 0.195024
Internal energy at 0 K (Hartree): -404.380941
Internal energy at 298.15 K (Hartree): -404.371552
Enthalpy at 298.15 K (Hartree): -404.370607
Free energy at 298.15 K (Hartree): -404.416237
Heat capacity at 298.15 K (cal/mol K): 34.734
Atomization energy at 0 K (kcal/mol): -2071.751083932
Atomization energy at 298.15 K (kcal/mol): -2085.411954862
Atomization enthalpy at 298.15 K (kcal/mol): -2097.859223386
Atomization free energy at 298.15 K (kcal/mol): -1924.280193842