Molecule SMILES: C1C2CN1CCO2
Rotational constants A, B, C (GHz): 4.08131, 3.47782, 2.69104
Dipole moment mu (Debye): 0.3056
Isotropic polarizability alpha (Bohr^3): 59.38
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 586.1368
Zero-point vibrational energy (Hartree): 0.140044
Internal energy at 0 K (Hartree): -325.7298
Internal energy at 298.15 K (Hartree): -325.724353
Enthalpy at 298.15 K (Hartree): -325.723408
Free energy at 298.15 K (Hartree): -325.758693
Heat capacity at 298.15 K (cal/mol K): 22.049
Atomization energy at 0 K (kcal/mol): -1471.535587887
Atomization energy at 298.15 K (kcal/mol): -1482.337527813
Atomization enthalpy at 298.15 K (kcal/mol): -1491.228075325
Atomization free energy at 298.15 K (kcal/mol): -1365.042918024