Molecule SMILES: OCCC1C2C3CN1C23
Rotational constants A, B, C (GHz): 4.3747, 0.95973, 0.91902
Dipole moment mu (Debye): 0.7385
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1327.9935
Zero-point vibrational energy (Hartree): 0.171777
Internal energy at 0 K (Hartree): -403.058691
Internal energy at 298.15 K (Hartree): -403.050476
Enthalpy at 298.15 K (Hartree): -403.049532
Free energy at 298.15 K (Hartree): -403.09208
Heat capacity at 298.15 K (cal/mol K): 31.571
Atomization energy at 0 K (kcal/mol): -1869.8789285961
Atomization energy at 298.15 K (kcal/mol): -1882.499389604
Atomization enthalpy at 298.15 K (kcal/mol): -1893.761293627
Atomization free energy at 298.15 K (kcal/mol): -1734.5823406151