Molecule SMILES: CC1NC2(COC2)C1O
Rotational constants A, B, C (GHz): 3.32134, 1.1792, 1.03148
Dipole moment mu (Debye): 2.5326
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0559
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1223.42
Zero-point vibrational energy (Hartree): 0.170465
Internal energy at 0 K (Hartree): -440.236334
Internal energy at 298.15 K (Hartree): -440.227335
Enthalpy at 298.15 K (Hartree): -440.226391
Free energy at 298.15 K (Hartree): -440.270264
Heat capacity at 298.15 K (cal/mol K): 33.791
Atomization energy at 0 K (kcal/mol): -1844.67565712
Atomization energy at 298.15 K (kcal/mol): -1856.803523563
Atomization enthalpy at 298.15 K (kcal/mol): -1868.065427586
Atomization free energy at 298.15 K (kcal/mol): -1709.462527836