Molecule SMILES: OCCC1C2C3C1CN23
Rotational constants A, B, C (GHz): 4.98113, 0.86969, 0.82418
Dipole moment mu (Debye): 2.4441
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1424.3465
Zero-point vibrational energy (Hartree): 0.171688
Internal energy at 0 K (Hartree): -403.067992
Internal energy at 298.15 K (Hartree): -403.059736
Enthalpy at 298.15 K (Hartree): -403.058792
Free energy at 298.15 K (Hartree): -403.101394
Heat capacity at 298.15 K (cal/mol K): 31.482
Atomization energy at 0 K (kcal/mol): -1875.7153898051
Atomization energy at 298.15 K (kcal/mol): -1888.3101229441
Atomization enthalpy at 298.15 K (kcal/mol): -1899.572026967
Atomization free energy at 298.15 K (kcal/mol): -1740.4269594411