Molecule SMILES: CC1=NC2COC2CO1
Rotational constants A, B, C (GHz): 3.136, 1.49938, 1.20686
Dipole moment mu (Debye): 1.3832
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1065.7194
Zero-point vibrational energy (Hartree): 0.148945
Internal energy at 0 K (Hartree): -439.086539
Internal energy at 298.15 K (Hartree): -439.078694
Enthalpy at 298.15 K (Hartree): -439.07775
Free energy at 298.15 K (Hartree): -439.119155
Heat capacity at 298.15 K (cal/mol K): 29.426
Atomization energy at 0 K (kcal/mol): -1751.0205663791
Atomization energy at 298.15 K (kcal/mol): -1762.09547272
Atomization enthalpy at 298.15 K (kcal/mol): -1772.171384733
Atomization free energy at 298.15 K (kcal/mol): -1628.353852041