Molecule SMILES: CCC1OCCC(=N)O1
Rotational constants A, B, C (GHz): 2.58563, 1.31373, 0.91826
Dipole moment mu (Debye): 2.1225
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1300.8735
Zero-point vibrational energy (Hartree): 0.171621
Internal energy at 0 K (Hartree): -440.311336
Internal energy at 298.15 K (Hartree): -440.302493
Enthalpy at 298.15 K (Hartree): -440.301549
Free energy at 298.15 K (Hartree): -440.34524
Heat capacity at 298.15 K (cal/mol K): 33.043
Atomization energy at 0 K (kcal/mol): -1891.7400871381
Atomization energy at 298.15 K (kcal/mol): -1903.9658449851
Atomization enthalpy at 298.15 K (kcal/mol): -1915.227749008
Atomization free energy at 298.15 K (kcal/mol): -1756.51064262