Molecule SMILES: CN=C1OCCCC1C
Rotational constants A, B, C (GHz): 2.21083, 1.51152, 0.95377
Dipole moment mu (Debye): 2.4415
Isotropic polarizability alpha (Bohr^3): 85.81
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1298.4589
Zero-point vibrational energy (Hartree): 0.194704
Internal energy at 0 K (Hartree): -404.374859
Internal energy at 298.15 K (Hartree): -404.36536
Enthalpy at 298.15 K (Hartree): -404.364416
Free energy at 298.15 K (Hartree): -404.409417
Heat capacity at 298.15 K (cal/mol K): 35.266
Atomization energy at 0 K (kcal/mol): -2067.934574194
Atomization energy at 298.15 K (kcal/mol): -2081.526419134
Atomization enthalpy at 298.15 K (kcal/mol): -2093.974315167
Atomization free energy at 298.15 K (kcal/mol): -1920.000582462