Molecule SMILES: C1C2OCCN3CC3C12
Rotational constants A, B, C (GHz): 2.45398, 1.91093, 1.35978
Dipole moment mu (Debye): 1.8303
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1003.1938
Zero-point vibrational energy (Hartree): 0.173446
Internal energy at 0 K (Hartree): -403.083712
Internal energy at 298.15 K (Hartree): -403.076291
Enthalpy at 298.15 K (Hartree): -403.075346
Free energy at 298.15 K (Hartree): -403.115221
Heat capacity at 298.15 K (cal/mol K): 30.32
Atomization energy at 0 K (kcal/mol): -1885.579831285
Atomization energy at 298.15 K (kcal/mol): -1898.698534439
Atomization enthalpy at 298.15 K (kcal/mol): -1909.959810953
Atomization free energy at 298.15 K (kcal/mol): -1749.103526384