Molecule SMILES: CC1OCC2OC(=N)C12
Rotational constants A, B, C (GHz): 2.30846, 1.94615, 1.26007
Dipole moment mu (Debye): 2.696
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1019.1975
Zero-point vibrational energy (Hartree): 0.14897
Internal energy at 0 K (Hartree): -439.096249
Internal energy at 298.15 K (Hartree): -439.088586
Enthalpy at 298.15 K (Hartree): -439.087642
Free energy at 298.15 K (Hartree): -439.128378
Heat capacity at 298.15 K (cal/mol K): 29.681
Atomization energy at 0 K (kcal/mol): -1757.1136787691
Atomization energy at 298.15 K (kcal/mol): -1768.3027917481
Atomization enthalpy at 298.15 K (kcal/mol): -1778.378703761
Atomization free energy at 298.15 K (kcal/mol): -1634.1413675481