Molecule SMILES: NC1CC(O)COC1=O
Rotational constants A, B, C (GHz): 2.76174, 1.30952, 0.93192
Dipole moment mu (Debye): 3.248
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1216.7399
Zero-point vibrational energy (Hartree): 0.148712
Internal energy at 0 K (Hartree): -476.250158
Internal energy at 298.15 K (Hartree): -476.241404
Enthalpy at 298.15 K (Hartree): -476.24046
Free energy at 298.15 K (Hartree): -476.283629
Heat capacity at 298.15 K (cal/mol K): 32.737
Atomization energy at 0 K (kcal/mol): -1717.0171086871
Atomization energy at 298.15 K (kcal/mol): -1727.520981838
Atomization enthalpy at 298.15 K (kcal/mol): -1737.596893851
Atomization free energy at 298.15 K (kcal/mol): -1594.630890872