Molecule SMILES: CCC1OCCN=CO1
Rotational constants A, B, C (GHz): 3.22191, 1.20047, 0.9252
Dipole moment mu (Debye): 1.5593
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1297.5491
Zero-point vibrational energy (Hartree): 0.171538
Internal energy at 0 K (Hartree): -440.296286
Internal energy at 298.15 K (Hartree): -440.287476
Enthalpy at 298.15 K (Hartree): -440.286532
Free energy at 298.15 K (Hartree): -440.330125
Heat capacity at 298.15 K (cal/mol K): 32.707
Atomization energy at 0 K (kcal/mol): -1882.2960766881
Atomization energy at 298.15 K (kcal/mol): -1894.5425423321
Atomization enthalpy at 298.15 K (kcal/mol): -1905.804446355
Atomization free energy at 298.15 K (kcal/mol): -1747.025844085