Molecule SMILES: OC1C2NC3CC3OC12
Rotational constants A, B, C (GHz): 3.15245, 1.52419, 1.42443
Dipole moment mu (Debye): 3.5706
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 979.2513
Zero-point vibrational energy (Hartree): 0.1493
Internal energy at 0 K (Hartree): -439.024712
Internal energy at 298.15 K (Hartree): -439.017504
Enthalpy at 298.15 K (Hartree): -439.01656
Free energy at 298.15 K (Hartree): -439.056043
Heat capacity at 298.15 K (cal/mol K): 29.747
Atomization energy at 0 K (kcal/mol): -1712.2235674361
Atomization energy at 298.15 K (kcal/mol): -1723.69819701
Atomization enthalpy at 298.15 K (kcal/mol): -1733.774109023
Atomization free energy at 298.15 K (kcal/mol): -1588.750504033