Molecule SMILES: CCC1OC(=N)C11CC1
Rotational constants A, B, C (GHz): 2.50596, 1.31328, 0.97287
Dipole moment mu (Debye): 2.8058
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1281.8188
Zero-point vibrational energy (Hartree): 0.170437
Internal energy at 0 K (Hartree): -403.145299
Internal energy at 298.15 K (Hartree): -403.13626
Enthalpy at 298.15 K (Hartree): -403.135316
Free energy at 298.15 K (Hartree): -403.179223
Heat capacity at 298.15 K (cal/mol K): 33.862
Atomization energy at 0 K (kcal/mol): -1924.2262280681
Atomization energy at 298.15 K (kcal/mol): -1936.32962166
Atomization enthalpy at 298.15 K (kcal/mol): -1947.591525683
Atomization free energy at 298.15 K (kcal/mol): -1789.265357402