Molecule SMILES: N=C1OCCCC11CN1
Rotational constants A, B, C (GHz): 2.50988, 1.73356, 1.161
Dipole moment mu (Debye): 3.1094
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1077.1855
Zero-point vibrational energy (Hartree): 0.162305
Internal energy at 0 K (Hartree): -419.205833
Internal energy at 298.15 K (Hartree): -419.198038
Enthalpy at 298.15 K (Hartree): -419.197094
Free energy at 298.15 K (Hartree): -419.238219
Heat capacity at 298.15 K (cal/mol K): 30.533
Atomization energy at 0 K (kcal/mol): -1813.60768653
Atomization energy at 298.15 K (kcal/mol): -1825.602521065
Atomization enthalpy at 298.15 K (kcal/mol): -1836.271429083
Atomization free energy at 298.15 K (kcal/mol): -1684.059080989