Molecule SMILES: CC1=NC2(COC2)CO1
Rotational constants A, B, C (GHz): 4.09861, 1.11142, 1.01461
Dipole moment mu (Debye): 2.3795
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1213.1564
Zero-point vibrational energy (Hartree): 0.147877
Internal energy at 0 K (Hartree): -439.08736
Internal energy at 298.15 K (Hartree): -439.079024
Enthalpy at 298.15 K (Hartree): -439.07808
Free energy at 298.15 K (Hartree): -439.121133
Heat capacity at 298.15 K (cal/mol K): 30.204
Atomization energy at 0 K (kcal/mol): -1751.535751268
Atomization energy at 298.15 K (kcal/mol): -1762.30255069
Atomization enthalpy at 298.15 K (kcal/mol): -1772.378462703
Atomization free energy at 298.15 K (kcal/mol): -1629.595064843