Molecule SMILES: C1CN1CCO
Rotational constants A, B, C (GHz): 8.50794, 2.06188, 2.01331
Dipole moment mu (Debye): 2.7069
Isotropic polarizability alpha (Bohr^3): 54.01
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.333
Electronic spatial extent r2 (Bohr^2): 666.2034
Zero-point vibrational energy (Hartree): 0.131706
Internal energy at 0 K (Hartree): -287.651399
Internal energy at 298.15 K (Hartree): -287.644917
Enthalpy at 298.15 K (Hartree): -287.643972
Free energy at 298.15 K (Hartree): -287.681656
Heat capacity at 298.15 K (cal/mol K): 23.25
Atomization energy at 0 K (kcal/mol): -1326.1863057261
Atomization energy at 298.15 K (kcal/mol): -1335.449593584
Atomization enthalpy at 298.15 K (kcal/mol): -1343.7477726
Atomization free energy at 298.15 K (kcal/mol): -1229.676676544