Molecule SMILES: C1C2C3OC3C3CN2C13
Rotational constants A, B, C (GHz): 2.84682, 2.21235, 1.7905
Dipole moment mu (Debye): 1.1635
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 831.2613
Zero-point vibrational energy (Hartree): 0.151525
Internal energy at 0 K (Hartree): -401.872208
Internal energy at 298.15 K (Hartree): -401.866365
Enthalpy at 298.15 K (Hartree): -401.865421
Free energy at 298.15 K (Hartree): -401.901978
Heat capacity at 298.15 K (cal/mol K): 25.779
Atomization energy at 0 K (kcal/mol): -1753.2017876631
Atomization energy at 298.15 K (kcal/mol): -1765.533594531
Atomization enthalpy at 298.15 K (kcal/mol): -1775.609506544
Atomization free energy at 298.15 K (kcal/mol): -1629.005206383