Molecule SMILES: N=C1CCCO1
Rotational constants A, B, C (GHz): 7.1744, 3.54699, 2.53157
Dipole moment mu (Debye): 3.1568
Isotropic polarizability alpha (Bohr^3): 50.78
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 515.9607
Zero-point vibrational energy (Hartree): 0.110489
Internal energy at 0 K (Hartree): -286.516174
Internal energy at 298.15 K (Hartree): -286.51087
Enthalpy at 298.15 K (Hartree): -286.509925
Free energy at 298.15 K (Hartree): -286.544899
Heat capacity at 298.15 K (cal/mol K): 19.419
Atomization energy at 0 K (kcal/mol): -1241.674021115
Atomization energy at 298.15 K (kcal/mol): -1249.899409087
Atomization enthalpy at 298.15 K (kcal/mol): -1257.011596093
Atomization free energy at 298.15 K (kcal/mol): -1157.574009917