Molecule SMILES: O=C1CNC2CCOC12
Rotational constants A, B, C (GHz): 2.87946, 1.63069, 1.21483
Dipole moment mu (Debye): 4.2729
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1032.5279
Zero-point vibrational energy (Hartree): 0.149889
Internal energy at 0 K (Hartree): -439.101508
Internal energy at 298.15 K (Hartree): -439.093945
Enthalpy at 298.15 K (Hartree): -439.093001
Free energy at 298.15 K (Hartree): -439.134306
Heat capacity at 298.15 K (cal/mol K): 28.822
Atomization energy at 0 K (kcal/mol): -1760.4137486001
Atomization energy at 298.15 K (kcal/mol): -1771.6656124791
Atomization enthalpy at 298.15 K (kcal/mol): -1781.741524492
Atomization free energy at 298.15 K (kcal/mol): -1637.8612409