Molecule SMILES: CCN1C2C3OC3C12
Rotational constants A, B, C (GHz): 4.63943, 1.60725, 1.45472
Dipole moment mu (Debye): 1.5436
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0467
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 917.2156
Zero-point vibrational energy (Hartree): 0.14086
Internal energy at 0 K (Hartree): -363.752087
Internal energy at 298.15 K (Hartree): -363.744829
Enthalpy at 298.15 K (Hartree): -363.743884
Free energy at 298.15 K (Hartree): -363.783841
Heat capacity at 298.15 K (cal/mol K): 27.903
Atomization energy at 0 K (kcal/mol): -1581.672830022
Atomization energy at 298.15 K (kcal/mol): -1592.227531402
Atomization enthalpy at 298.15 K (kcal/mol): -1601.71044741
Atomization free energy at 298.15 K (kcal/mol): -1467.848345003