Molecule SMILES: O=C(C1CN1)C1CCO1
Rotational constants A, B, C (GHz): 4.41171, 0.94833, 0.89882
Dipole moment mu (Debye): 2.71
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1337.2397
Zero-point vibrational energy (Hartree): 0.147957
Internal energy at 0 K (Hartree): -439.046614
Internal energy at 298.15 K (Hartree): -439.03804
Enthalpy at 298.15 K (Hartree): -439.037096
Free energy at 298.15 K (Hartree): -439.081285
Heat capacity at 298.15 K (cal/mol K): 30.359
Atomization energy at 0 K (kcal/mol): -1725.967269554
Atomization energy at 298.15 K (kcal/mol): -1736.584721834
Atomization enthalpy at 298.15 K (kcal/mol): -1746.660633847
Atomization free energy at 298.15 K (kcal/mol): -1604.590086211