Molecule SMILES: CN1C2C3CCOC2C13
Rotational constants A, B, C (GHz): 3.8904, 1.401, 1.2055
Dipole moment mu (Debye): 0.6156
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1084.8973
Zero-point vibrational energy (Hartree): 0.17298
Internal energy at 0 K (Hartree): -403.074205
Internal energy at 298.15 K (Hartree): -403.066801
Enthalpy at 298.15 K (Hartree): -403.065857
Free energy at 298.15 K (Hartree): -403.105696
Heat capacity at 298.15 K (cal/mol K): 30.062
Atomization energy at 0 K (kcal/mol): -1879.614103222
Atomization energy at 298.15 K (kcal/mol): -1892.7434740291
Atomization enthalpy at 298.15 K (kcal/mol): -1904.005378052
Atomization free energy at 298.15 K (kcal/mol): -1743.1265031591