Molecule SMILES: c1cnc([nH]1)C2COC2
Rotational constants A, B, C (GHz): 4.45742, 1.14796, 1.05046
Dipole moment mu (Debye): 1.7802
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1150.8661
Zero-point vibrational energy (Hartree): 0.13912
Internal energy at 0 K (Hartree): -418.021141
Internal energy at 298.15 K (Hartree): -418.013781
Enthalpy at 298.15 K (Hartree): -418.012837
Free energy at 298.15 K (Hartree): -418.053664
Heat capacity at 298.15 K (cal/mol K): 27.664
Atomization energy at 0 K (kcal/mol): -1698.054414216
Atomization energy at 298.15 K (kcal/mol): -1708.5451096781
Atomization enthalpy at 298.15 K (kcal/mol): -1718.028025686
Atomization free energy at 298.15 K (kcal/mol): -1581.9627391801