Molecule SMILES: CCC(=NC)OCC
Rotational constants A, B, C (GHz): 2.63415, 1.3217, 0.94849
Dipole moment mu (Debye): 0.733
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1318.3892
Zero-point vibrational energy (Hartree): 0.186289
Internal energy at 0 K (Hartree): -366.278184
Internal energy at 298.15 K (Hartree): -366.267795
Enthalpy at 298.15 K (Hartree): -366.26685
Free energy at 298.15 K (Hartree): -366.314557
Heat capacity at 298.15 K (cal/mol K): 35.652
Atomization energy at 0 K (kcal/mol): -1911.1181925671
Atomization energy at 298.15 K (kcal/mol): -1923.262374244
Atomization enthalpy at 298.15 K (kcal/mol): -1935.117274272
Atomization free energy at 298.15 K (kcal/mol): -1773.450248075