Molecule SMILES: C1OC1C1CC1N1CC1
Rotational constants A, B, C (GHz): 3.27974, 1.02607, 0.85338
Dipole moment mu (Debye): 1.8838
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1391.9187
Zero-point vibrational energy (Hartree): 0.170425
Internal energy at 0 K (Hartree): -403.071534
Internal energy at 298.15 K (Hartree): -403.062883
Enthalpy at 298.15 K (Hartree): -403.061939
Free energy at 298.15 K (Hartree): -403.10572
Heat capacity at 298.15 K (cal/mol K): 32.416
Atomization energy at 0 K (kcal/mol): -1877.9380266831
Atomization energy at 298.15 K (kcal/mol): -1890.284893767
Atomization enthalpy at 298.15 K (kcal/mol): -1901.54679779
Atomization free energy at 298.15 K (kcal/mol): -1743.1415633751