Molecule SMILES: C1NC11COC11CCC1
Rotational constants A, B, C (GHz): 2.49797, 1.60778, 1.27503
Dipole moment mu (Debye): 1.8529
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1076.5519
Zero-point vibrational energy (Hartree): 0.171476
Internal energy at 0 K (Hartree): -403.090083
Internal energy at 298.15 K (Hartree): -403.081979
Enthalpy at 298.15 K (Hartree): -403.081035
Free energy at 298.15 K (Hartree): -403.122896
Heat capacity at 298.15 K (cal/mol K): 31.662
Atomization energy at 0 K (kcal/mol): -1889.577691124
Atomization energy at 298.15 K (kcal/mol): -1902.267805631
Atomization enthalpy at 298.15 K (kcal/mol): -1913.529709654
Atomization free energy at 298.15 K (kcal/mol): -1753.919657959