Molecule SMILES: N=C1CNCC=CCO1
Rotational constants A, B, C (GHz): 2.3186, 1.72172, 1.14421
Dipole moment mu (Debye): 3.2906
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1091.5723
Zero-point vibrational energy (Hartree): 0.161881
Internal energy at 0 K (Hartree): -419.184874
Internal energy at 298.15 K (Hartree): -419.17673
Enthalpy at 298.15 K (Hartree): -419.175785
Free energy at 298.15 K (Hartree): -419.217775
Heat capacity at 298.15 K (cal/mol K): 31.434
Atomization energy at 0 K (kcal/mol): -1800.455725399
Atomization energy at 298.15 K (kcal/mol): -1812.2315592931
Atomization enthalpy at 298.15 K (kcal/mol): -1822.899839802
Atomization free energy at 298.15 K (kcal/mol): -1671.230286993