Molecule SMILES: C1C2C3CCOCC3N12
Rotational constants A, B, C (GHz): 2.86458, 1.70175, 1.41611
Dipole moment mu (Debye): 2.0341
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 989.0136
Zero-point vibrational energy (Hartree): 0.174705
Internal energy at 0 K (Hartree): -403.100845
Internal energy at 298.15 K (Hartree): -403.09381
Enthalpy at 298.15 K (Hartree): -403.092866
Free energy at 298.15 K (Hartree): -403.132084
Heat capacity at 298.15 K (cal/mol K): 28.973
Atomization energy at 0 K (kcal/mol): -1896.3309429821
Atomization energy at 298.15 K (kcal/mol): -1909.6918646101
Atomization enthalpy at 298.15 K (kcal/mol): -1920.953768633
Atomization free energy at 298.15 K (kcal/mol): -1759.6852106511