Molecule SMILES: C1OC2CCCN3C1C23
Rotational constants A, B, C (GHz): 2.445, 2.07569, 1.62537
Dipole moment mu (Debye): 0.2304
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 927.4512
Zero-point vibrational energy (Hartree): 0.175044
Internal energy at 0 K (Hartree): -403.132805
Internal energy at 298.15 K (Hartree): -403.12588
Enthalpy at 298.15 K (Hartree): -403.124935
Free energy at 298.15 K (Hartree): -403.163939
Heat capacity at 298.15 K (cal/mol K): 28.502
Atomization energy at 0 K (kcal/mol): -1916.3861306221
Atomization energy at 298.15 K (kcal/mol): -1929.81607824
Atomization enthalpy at 298.15 K (kcal/mol): -1941.077354754
Atomization free energy at 298.15 K (kcal/mol): -1779.6745098461